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/CircRNA-6bcd01b9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CircRNA-6bcd01b9/inputs/seq.fa: 1 curr_seq: _gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((...((((((.......(((.......((.................)).....)))...).))))).))).))))))...._ nucl1: 36, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 35, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 16, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 15, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 14, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 13, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 12, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 7, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 6, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 5, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 4, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 3, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 2, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 1, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 0, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 84 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/CircRNA-6bcd01b9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CircRNA-6bcd01b9/inputs/seq.fa: 1 curr_seq: _gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((...((((((.......(((.......((.................)).....)))...).))))).))).))))))...._ nucl1: 36, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 35, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 16, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 15, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 14, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 13, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 12, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 7, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 6, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 5, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 4, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 3, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 2, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 1, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 0, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 84 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/CircRNA-6bcd01b9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CircRNA-6bcd01b9/inputs/seq.fa: 1 curr_seq: _gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((...((((((.......(((.......((.................)).....)))...).))))).))).))))))...._ nucl1: 36, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 35, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 16, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 15, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 14, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 13, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 12, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 7, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 6, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 5, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 4, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 3, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 2, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 1, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 0, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 84 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/CircRNA-6bcd01b9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CircRNA-6bcd01b9/inputs/seq.fa: 1 curr_seq: _gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((...((((((.......(((.......((.................)).....)))...).))))).))).))))))...._ nucl1: 36, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 35, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 16, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 15, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 14, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 13, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 12, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 7, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 6, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 5, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 4, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 3, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 2, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 1, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 0, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 84 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/CircRNA-6bcd01b9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CircRNA-6bcd01b9/inputs/seq.fa: 1 curr_seq: _gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((...((((((.......(((.......((.................)).....)))...).))))).))).))))))...._ nucl1: 36, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 35, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 16, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 15, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 14, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 13, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 12, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 7, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 6, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 5, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 4, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 3, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 2, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 1, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 0, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 84 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/CircRNA-6bcd01b9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CircRNA-6bcd01b9/inputs/seq.fa: 1 curr_seq: _gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((...((((((.......(((.......((.................)).....)))...).))))).))).))))))...._ nucl1: 36, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 35, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 16, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 15, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 14, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 13, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 12, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 7, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 6, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 5, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 4, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 3, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 2, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 1, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 0, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 84 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/CircRNA-6bcd01b9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CircRNA-6bcd01b9/inputs/seq.fa: 1 curr_seq: _gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((...((((((.......(((.......((.................)).....)))...).))))).))).))))))...._ nucl1: 36, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 35, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 16, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 15, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 14, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 13, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 12, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 7, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 6, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 5, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 4, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 3, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 2, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 1, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 0, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 84 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/CircRNA-6bcd01b9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CircRNA-6bcd01b9/inputs/seq.fa: 1 curr_seq: _gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((...((((((.......(((.......((.................)).....)))...).))))).))).))))))...._ nucl1: 36, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 35, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 16, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 15, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 14, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 13, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 12, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 7, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 6, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 5, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 4, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 3, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 2, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 1, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 0, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 84 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/CircRNA-6bcd01b9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CircRNA-6bcd01b9/inputs/seq.fa: 1 curr_seq: _gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((...((((((.......(((.......((.................)).....)))...).))))).))).))))))...._ nucl1: 36, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 35, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 16, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 15, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 14, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 13, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 12, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 7, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 6, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 5, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 4, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 3, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 2, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 1, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 0, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 84 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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/CircRNA-6bcd01b9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CircRNA-6bcd01b9/inputs/seq.fa: 1 curr_seq: _gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcugcuggccaaccggucccagucccagucgcagucccauucgcagucggagccggaaccgcugucggaaccggagucaagcagcuucg 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 89 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: 450 n_atoms_counter: 450 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((...((((((.......(((.......((.................)).....)))...).))))).))).))))))...._ nucl1: 36, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 35, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 17, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 16, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 15, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 14, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 13, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 12, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 8, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 7, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 6, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 5, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 4, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 3, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 2, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 1, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 0, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 84 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 89.000000 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: 1239.144515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1239.144515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.226921 (E_RNA) where: Base-Base interactions energy: -6.571 where: short stacking energy: -6.571 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1592.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 1239.144515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1239.144515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.226921 (E_RNA) where: Base-Base interactions energy: -6.571 where: short stacking energy: -6.571 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1592.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 1239.144515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1239.144515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.226921 (E_RNA) where: Base-Base interactions energy: -6.571 where: short stacking energy: -6.571 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1592.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 1239.144515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1239.144515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.226921 (E_RNA) where: Base-Base interactions energy: -6.571 where: short stacking energy: -6.571 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1592.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 1239.144515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1239.144515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.226921 (E_RNA) where: Base-Base interactions energy: -6.571 where: short stacking energy: -6.571 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1592.371 (S_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: 1239.144515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1239.144515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.226921 (E_RNA) where: Base-Base interactions energy: -6.571 where: short stacking energy: -6.571 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1592.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 1239.144515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1239.144515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.226921 (E_RNA) where: Base-Base interactions energy: -6.571 where: short stacking energy: -6.571 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1592.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 1239.144515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1239.144515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.226921 (E_RNA) where: Base-Base interactions energy: -6.571 where: short stacking energy: -6.571 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1592.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 1239.144515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1239.144515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.226921 (E_RNA) where: Base-Base interactions energy: -6.571 where: short stacking energy: -6.571 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1592.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 1239.144515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1239.144515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.226921 (E_RNA) where: Base-Base interactions energy: -6.571 where: short stacking energy: -6.571 Base-Backbone interact. energy: -0.000 local terms energy: -346.656245 where: bonds (distance) C4'-P energy: -86.470 bonds (distance) P-C4' energy: -80.519 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1592.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -726.440210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.440210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.173342 (E_RNA) where: Base-Base interactions energy: -468.735 where: short stacking energy: -222.396 Base-Backbone interact. energy: -0.866 local terms energy: -267.572401 where: bonds (distance) C4'-P energy: -61.200 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -58.827 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 10.733 (S_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: -658.886841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.886841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.152554 (E_RNA) where: Base-Base interactions energy: -431.295 where: short stacking energy: -214.622 Base-Backbone interact. energy: -1.225 local terms energy: -240.632351 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -58.294 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 14.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -558.680470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.680470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.402374 (E_RNA) where: Base-Base interactions energy: -355.596 where: short stacking energy: -152.238 Base-Backbone interact. energy: 0.901 local terms energy: -220.707404 where: bonds (distance) C4'-P energy: -60.066 bonds (distance) P-C4' energy: -62.188 flat angles C4'-P-C4' energy: -54.295 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -21.583 Dist. restrs. and SS energy: 16.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -717.674059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.674059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.053112 (E_RNA) where: Base-Base interactions energy: -489.720 where: short stacking energy: -184.199 Base-Backbone interact. energy: -0.180 local terms energy: -233.152347 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -56.543 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -605.797062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.797062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.360051 (E_RNA) where: Base-Base interactions energy: -386.262 where: short stacking energy: -176.747 Base-Backbone interact. energy: -0.885 local terms energy: -222.213182 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -513.917254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.917254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.013389 (E_RNA) where: Base-Base interactions energy: -341.220 where: short stacking energy: -154.569 Base-Backbone interact. energy: 1.235 local terms energy: -197.027574 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 23.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -506.688568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.688568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.003929 (E_RNA) where: Base-Base interactions energy: -318.272 where: short stacking energy: -136.559 Base-Backbone interact. energy: -0.628 local terms energy: -196.103765 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -57.725 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 8.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -572.386347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.386347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.022035 (E_RNA) where: Base-Base interactions energy: -381.429 where: short stacking energy: -156.437 Base-Backbone interact. energy: -1.119 local terms energy: -192.473622 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -464.719575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.719575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.363850 (E_RNA) where: Base-Base interactions energy: -307.124 where: short stacking energy: -138.704 Base-Backbone interact. energy: -0.727 local terms energy: -171.513120 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 14.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -498.085744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.085744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.724934 (E_RNA) where: Base-Base interactions energy: -337.780 where: short stacking energy: -142.788 Base-Backbone interact. energy: -0.771 local terms energy: -171.173789 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 11.639 (S_DIST_RNA) chem. 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: -765.825794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.825794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.308055 (E_RNA) where: Base-Base interactions energy: -515.254 where: short stacking energy: -227.164 Base-Backbone interact. energy: -0.392 local terms energy: -254.662025 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: 4.482 (S_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: -702.583436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.583436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.205426 (E_RNA) where: Base-Base interactions energy: -459.565 where: short stacking energy: -204.939 Base-Backbone interact. energy: -0.944 local terms energy: -255.696531 where: bonds (distance) C4'-P energy: -60.925 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 13.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -595.539241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.539241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.111475 (E_RNA) where: Base-Base interactions energy: -375.108 where: short stacking energy: -187.250 Base-Backbone interact. energy: 0.147 local terms energy: -236.149850 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 15.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -765.714267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.714267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.242411 (E_RNA) where: Base-Base interactions energy: -529.136 where: short stacking energy: -215.585 Base-Backbone interact. energy: -1.125 local terms energy: -240.981718 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -56.634 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -709.700138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.700138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.257768 (E_RNA) where: Base-Base interactions energy: -496.407 where: short stacking energy: -202.844 Base-Backbone interact. energy: -1.387 local terms energy: -214.463779 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -58.300 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -600.086329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.086329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.812261 (E_RNA) where: Base-Base interactions energy: -404.946 where: short stacking energy: -185.046 Base-Backbone interact. energy: -0.957 local terms energy: -204.908698 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 10.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -478.292031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.292031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.892576 (E_RNA) where: Base-Base interactions energy: -292.095 where: short stacking energy: -143.642 Base-Backbone interact. energy: -1.295 local terms energy: -195.502608 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 10.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -737.943748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.943748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.574482 (E_RNA) where: Base-Base interactions energy: -513.703 where: short stacking energy: -209.082 Base-Backbone interact. energy: -0.731 local terms energy: -229.141249 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -459.489289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.489289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.650394 (E_RNA) where: Base-Base interactions energy: -284.372 where: short stacking energy: -117.743 Base-Backbone interact. energy: -0.353 local terms energy: -188.924832 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -16.697 Dist. restrs. and SS energy: 14.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -533.841561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.841561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.166124 (E_RNA) where: Base-Base interactions energy: -374.454 where: short stacking energy: -148.306 Base-Backbone interact. energy: -1.490 local terms energy: -165.222306 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -796.041296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.041296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.492037 (E_RNA) where: Base-Base interactions energy: -518.801 where: short stacking energy: -246.289 Base-Backbone interact. energy: -0.924 local terms energy: -279.766964 where: bonds (distance) C4'-P energy: -56.573 bonds (distance) P-C4' energy: -59.520 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -63.936 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -762.098592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.098592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.706778 (E_RNA) where: Base-Base interactions energy: -523.506 where: short stacking energy: -246.317 Base-Backbone interact. energy: -1.970 local terms energy: -246.230709 where: bonds (distance) C4'-P energy: -58.467 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 9.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -812.151906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.151906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.103658 (E_RNA) where: Base-Base interactions energy: -564.127 where: short stacking energy: -222.769 Base-Backbone interact. energy: -1.497 local terms energy: -251.479284 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -59.196 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -646.970263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.970263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.058114 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -208.760 Base-Backbone interact. energy: -1.540 local terms energy: -233.231659 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 8.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -712.135490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.135490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.816199 (E_RNA) where: Base-Base interactions energy: -494.626 where: short stacking energy: -203.523 Base-Backbone interact. energy: -0.000 local terms energy: -220.190154 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -641.005365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.005365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.255432 (E_RNA) where: Base-Base interactions energy: -420.158 where: short stacking energy: -168.141 Base-Backbone interact. energy: -1.114 local terms energy: -227.983625 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -776.588196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.588196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.107101 (E_RNA) where: Base-Base interactions energy: -536.798 where: short stacking energy: -230.952 Base-Backbone interact. energy: -0.322 local terms energy: -244.987482 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -57.430 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -533.296107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.296107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.329442 (E_RNA) where: Base-Base interactions energy: -365.164 where: short stacking energy: -154.425 Base-Backbone interact. energy: -3.523 local terms energy: -183.643038 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 19.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -628.703690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.703690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.500939 (E_RNA) where: Base-Base interactions energy: -426.941 where: short stacking energy: -161.864 Base-Backbone interact. energy: 0.347 local terms energy: -207.906809 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -467.375356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.375356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.068993 (E_RNA) where: Base-Base interactions energy: -290.015 where: short stacking energy: -138.242 Base-Backbone interact. energy: -0.324 local terms energy: -192.729730 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 15.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -772.694782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.694782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.056974 (E_RNA) where: Base-Base interactions energy: -500.675 where: short stacking energy: -231.307 Base-Backbone interact. energy: -0.275 local terms energy: -278.106408 where: bonds (distance) C4'-P energy: -58.349 bonds (distance) P-C4' energy: -62.799 flat angles C4'-P-C4' energy: -57.709 flat angles P-C4'-P energy: -44.565 tors. eta vs tors. theta energy: -54.685 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -829.498996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.498996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.712994 (E_RNA) where: Base-Base interactions energy: -593.788 where: short stacking energy: -241.918 Base-Backbone interact. energy: -2.868 local terms energy: -236.057703 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -754.560750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.560750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.562773 (E_RNA) where: Base-Base interactions energy: -523.752 where: short stacking energy: -231.277 Base-Backbone interact. energy: -2.006 local terms energy: -239.804742 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 11.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -751.186204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.186204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.774984 (E_RNA) where: Base-Base interactions energy: -514.824 where: short stacking energy: -211.097 Base-Backbone interact. energy: -0.799 local terms energy: -237.151678 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -61.039 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -623.993027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.993027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.555911 (E_RNA) where: Base-Base interactions energy: -423.173 where: short stacking energy: -170.607 Base-Backbone interact. energy: -2.016 local terms energy: -208.366807 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -784.533289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.533289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.408726 (E_RNA) where: Base-Base interactions energy: -550.257 where: short stacking energy: -243.997 Base-Backbone interact. energy: -1.335 local terms energy: -239.817053 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -69.403 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -657.544850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.544850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.903586 (E_RNA) where: Base-Base interactions energy: -456.205 where: short stacking energy: -203.613 Base-Backbone interact. energy: -1.382 local terms energy: -206.316560 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -659.747192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.747192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.103094 (E_RNA) where: Base-Base interactions energy: -460.035 where: short stacking energy: -183.401 Base-Backbone interact. energy: 1.527 local terms energy: -207.595394 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -531.370446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.370446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.909889 (E_RNA) where: Base-Base interactions energy: -336.888 where: short stacking energy: -141.910 Base-Backbone interact. energy: 0.138 local terms energy: -204.159596 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -452.699759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.699759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.541310 (E_RNA) where: Base-Base interactions energy: -303.000 where: short stacking energy: -136.653 Base-Backbone interact. energy: -0.474 local terms energy: -172.066780 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 22.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -847.743287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.743287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.883084 (E_RNA) where: Base-Base interactions energy: -575.126 where: short stacking energy: -213.712 Base-Backbone interact. energy: -0.442 local terms energy: -274.315345 where: bonds (distance) C4'-P energy: -62.774 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -62.356 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -764.481059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.481059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.750413 (E_RNA) where: Base-Base interactions energy: -509.946 where: short stacking energy: -221.436 Base-Backbone interact. energy: -0.164 local terms energy: -261.640678 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -61.532 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 7.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -797.996627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.996627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.134471 (E_RNA) where: Base-Base interactions energy: -556.848 where: short stacking energy: -233.820 Base-Backbone interact. energy: -1.538 local terms energy: -240.748048 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -735.318181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.318181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.717770 (E_RNA) where: Base-Base interactions energy: -504.870 where: short stacking energy: -209.154 Base-Backbone interact. energy: -2.037 local terms energy: -237.810944 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 9.400 (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: 6 Temperature: 1.100000 Total energy: -805.398522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.398522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.936632 (E_RNA) where: Base-Base interactions energy: -556.003 where: short stacking energy: -227.909 Base-Backbone interact. energy: -0.449 local terms energy: -251.485405 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -62.475 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -606.601387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.601387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.765337 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -172.758 Base-Backbone interact. energy: -0.448 local terms energy: -204.259033 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -41.841 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 13.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -720.463557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.463557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.806201 (E_RNA) where: Base-Base interactions energy: -484.987 where: short stacking energy: -194.548 Base-Backbone interact. energy: -0.428 local terms energy: -236.390669 where: bonds (distance) C4'-P energy: -56.922 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -589.440204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.440204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.803686 (E_RNA) where: Base-Base interactions energy: -396.008 where: short stacking energy: -177.053 Base-Backbone interact. energy: -0.279 local terms energy: -201.516860 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 8.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -533.559571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.559571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.114978 (E_RNA) where: Base-Base interactions energy: -371.868 where: short stacking energy: -163.011 Base-Backbone interact. energy: 3.329 local terms energy: -177.576419 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 12.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -482.241600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.241600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.923884 (E_RNA) where: Base-Base interactions energy: -335.719 where: short stacking energy: -134.794 Base-Backbone interact. energy: 1.750 local terms energy: -167.955083 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 19.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -862.036092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.036092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.647792 (E_RNA) where: Base-Base interactions energy: -601.034 where: short stacking energy: -234.318 Base-Backbone interact. energy: -1.292 local terms energy: -264.322622 where: bonds (distance) C4'-P energy: -62.946 bonds (distance) P-C4' energy: -57.401 flat angles C4'-P-C4' energy: -58.758 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -837.961504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.961504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.570319 (E_RNA) where: Base-Base interactions energy: -576.391 where: short stacking energy: -248.705 Base-Backbone interact. energy: 0.000 local terms energy: -262.179928 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -779.353125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.353125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.665833 (E_RNA) where: Base-Base interactions energy: -536.720 where: short stacking energy: -242.831 Base-Backbone interact. energy: -0.177 local terms energy: -250.769489 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -62.664 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -60.516 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -854.598367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.598367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.424253 (E_RNA) where: Base-Base interactions energy: -585.584 where: short stacking energy: -257.674 Base-Backbone interact. energy: -0.673 local terms energy: -272.167243 where: bonds (distance) C4'-P energy: -57.905 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -67.432 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -710.826703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.826703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.701343 (E_RNA) where: Base-Base interactions energy: -499.584 where: short stacking energy: -204.198 Base-Backbone interact. energy: 0.040 local terms energy: -217.156868 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -797.254706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.254706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.267668 (E_RNA) where: Base-Base interactions energy: -547.541 where: short stacking energy: -224.203 Base-Backbone interact. energy: 2.175 local terms energy: -252.902008 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -66.167 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -565.309629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.309629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.832181 (E_RNA) where: Base-Base interactions energy: -374.230 where: short stacking energy: -174.877 Base-Backbone interact. energy: 0.648 local terms energy: -194.250447 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -596.384492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.384492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.980088 (E_RNA) where: Base-Base interactions energy: -387.086 where: short stacking energy: -165.708 Base-Backbone interact. energy: 0.789 local terms energy: -220.682730 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 10.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -488.272673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.272673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.051767 (E_RNA) where: Base-Base interactions energy: -320.864 where: short stacking energy: -163.774 Base-Backbone interact. energy: -1.045 local terms energy: -182.142596 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 15.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -519.823916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.823916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.121566 (E_RNA) where: Base-Base interactions energy: -340.514 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.282 local terms energy: -193.325552 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 14.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -868.267448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.267448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.130721 (E_RNA) where: Base-Base interactions energy: -604.624 where: short stacking energy: -229.547 Base-Backbone interact. energy: -1.116 local terms energy: -266.390488 where: bonds (distance) C4'-P energy: -59.174 bonds (distance) P-C4' energy: -63.521 flat angles C4'-P-C4' energy: -58.519 flat angles P-C4'-P energy: -37.774 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -846.591690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.591690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.868178 (E_RNA) where: Base-Base interactions energy: -585.706 where: short stacking energy: -248.673 Base-Backbone interact. energy: -0.308 local terms energy: -262.854563 where: bonds (distance) C4'-P energy: -53.463 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -867.838381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.838381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.913659 (E_RNA) where: Base-Base interactions energy: -615.719 where: short stacking energy: -273.244 Base-Backbone interact. energy: -0.672 local terms energy: -256.522355 where: bonds (distance) C4'-P energy: -60.766 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -61.662 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -789.166788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.166788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.880025 (E_RNA) where: Base-Base interactions energy: -553.273 where: short stacking energy: -218.280 Base-Backbone interact. energy: -1.723 local terms energy: -243.884241 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -737.824340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.824340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.294263 (E_RNA) where: Base-Base interactions energy: -513.354 where: short stacking energy: -217.740 Base-Backbone interact. energy: -1.654 local terms energy: -233.286365 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 10.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -847.741137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.741137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.354622 (E_RNA) where: Base-Base interactions energy: -588.865 where: short stacking energy: -242.256 Base-Backbone interact. energy: -0.489 local terms energy: -259.000092 where: bonds (distance) C4'-P energy: -57.379 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -63.516 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -613.503203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.503203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.406061 (E_RNA) where: Base-Base interactions energy: -404.591 where: short stacking energy: -152.347 Base-Backbone interact. energy: 0.770 local terms energy: -215.585366 where: bonds (distance) C4'-P energy: -57.306 bonds (distance) P-C4' energy: -61.118 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -570.005179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.005179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.136891 (E_RNA) where: Base-Base interactions energy: -378.710 where: short stacking energy: -159.980 Base-Backbone interact. energy: -2.029 local terms energy: -196.398240 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -52.400 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -515.668059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.668059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.600451 (E_RNA) where: Base-Base interactions energy: -345.133 where: short stacking energy: -150.177 Base-Backbone interact. energy: 0.424 local terms energy: -186.890973 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 15.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -543.160219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.160219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.811382 (E_RNA) where: Base-Base interactions energy: -371.538 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.981 local terms energy: -182.292175 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 11.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -880.784757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.784757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.544532 (E_RNA) where: Base-Base interactions energy: -624.456 where: short stacking energy: -248.504 Base-Backbone interact. energy: -1.508 local terms energy: -260.581154 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -63.896 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -59.430 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -894.579965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.579965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.627235 (E_RNA) where: Base-Base interactions energy: -636.934 where: short stacking energy: -272.867 Base-Backbone interact. energy: -1.023 local terms energy: -262.669687 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -59.744 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -61.008 Dist. restrs. and SS energy: 6.047 (S_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: -837.051743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.051743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.776390 (E_RNA) where: Base-Base interactions energy: -587.787 where: short stacking energy: -234.413 Base-Backbone interact. energy: -0.610 local terms energy: -249.379615 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -807.209476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.209476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.462171 (E_RNA) where: Base-Base interactions energy: -572.354 where: short stacking energy: -235.532 Base-Backbone interact. energy: -1.818 local terms energy: -241.289454 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -757.728674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.728674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.782549 (E_RNA) where: Base-Base interactions energy: -528.247 where: short stacking energy: -195.002 Base-Backbone interact. energy: 0.478 local terms energy: -232.013938 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -58.181 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -845.187264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.187264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.520395 (E_RNA) where: Base-Base interactions energy: -580.117 where: short stacking energy: -248.338 Base-Backbone interact. energy: -0.801 local terms energy: -264.603025 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -77.288 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -695.131518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.131518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.739666 (E_RNA) where: Base-Base interactions energy: -469.142 where: short stacking energy: -195.604 Base-Backbone interact. energy: -0.222 local terms energy: -233.375720 where: bonds (distance) C4'-P energy: -53.908 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -42.374 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 7.608 (S_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: 9 Temperature: 1.250000 Total energy: -616.847431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.847431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.685963 (E_RNA) where: Base-Base interactions energy: -418.415 where: short stacking energy: -181.568 Base-Backbone interact. energy: -1.019 local terms energy: -206.251912 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 8.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -477.303759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.303759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.484267 (E_RNA) where: Base-Base interactions energy: -286.708 where: short stacking energy: -128.819 Base-Backbone interact. energy: -0.576 local terms energy: -203.200223 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 13.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -591.490262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.490262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.832035 (E_RNA) where: Base-Base interactions energy: -397.339 where: short stacking energy: -172.181 Base-Backbone interact. energy: 1.734 local terms energy: -199.227743 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -920.278190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.278190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.196082 (E_RNA) where: Base-Base interactions energy: -637.869 where: short stacking energy: -264.999 Base-Backbone interact. energy: -1.199 local terms energy: -285.128417 where: bonds (distance) C4'-P energy: -62.431 bonds (distance) P-C4' energy: -61.222 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -63.334 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -876.184318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.184318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.529279 (E_RNA) where: Base-Base interactions energy: -627.431 where: short stacking energy: -235.237 Base-Backbone interact. energy: -0.196 local terms energy: -253.902072 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -53.308 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -855.308311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.308311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.139492 (E_RNA) where: Base-Base interactions energy: -611.475 where: short stacking energy: -239.773 Base-Backbone interact. energy: -1.355 local terms energy: -243.309418 where: bonds (distance) C4'-P energy: -51.500 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -55.812 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -844.549640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.549640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.188306 (E_RNA) where: Base-Base interactions energy: -590.241 where: short stacking energy: -248.575 Base-Backbone interact. energy: -0.262 local terms energy: -265.685336 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -67.333 Dist. restrs. and SS energy: 11.639 (S_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: -867.954202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.954202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.423150 (E_RNA) where: Base-Base interactions energy: -616.727 where: short stacking energy: -259.057 Base-Backbone interact. energy: -0.340 local terms energy: -251.356487 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -69.888 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -727.624631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.624631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.792164 (E_RNA) where: Base-Base interactions energy: -497.303 where: short stacking energy: -203.336 Base-Backbone interact. energy: -0.159 local terms energy: -233.329771 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -46.005 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -752.057510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.057510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.109925 (E_RNA) where: Base-Base interactions energy: -537.497 where: short stacking energy: -225.025 Base-Backbone interact. energy: 0.854 local terms energy: -223.466815 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -602.959229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.959229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.907431 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -189.858 Base-Backbone interact. energy: 5.034 local terms energy: -202.733093 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 13.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -635.865952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.865952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.144010 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -190.504 Base-Backbone interact. energy: -1.036 local terms energy: -217.422087 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 8.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -528.245897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.245897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.269808 (E_RNA) where: Base-Base interactions energy: -348.160 where: short stacking energy: -148.064 Base-Backbone interact. energy: 0.237 local terms energy: -191.346737 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 11.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -937.126575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.126575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.857505 (E_RNA) where: Base-Base interactions energy: -658.608 where: short stacking energy: -272.557 Base-Backbone interact. energy: -2.740 local terms energy: -281.509206 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -56.984 flat angles C4'-P-C4' energy: -65.477 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -71.899 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -874.959196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.959196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.035098 (E_RNA) where: Base-Base interactions energy: -627.011 where: short stacking energy: -250.105 Base-Backbone interact. energy: -0.707 local terms energy: -250.317417 where: bonds (distance) C4'-P energy: -55.703 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -62.054 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -52.520 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -851.200573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.200573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.457069 (E_RNA) where: Base-Base interactions energy: -593.113 where: short stacking energy: -233.766 Base-Backbone interact. energy: -1.756 local terms energy: -257.588058 where: bonds (distance) C4'-P energy: -57.220 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -57.782 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -896.527450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.527450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.942654 (E_RNA) where: Base-Base interactions energy: -623.603 where: short stacking energy: -274.117 Base-Backbone interact. energy: -1.210 local terms energy: -272.129337 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -71.668 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -798.524446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.524446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.885477 (E_RNA) where: Base-Base interactions energy: -563.855 where: short stacking energy: -239.171 Base-Backbone interact. energy: -0.859 local terms energy: -243.171804 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -55.072 Dist. restrs. and SS energy: 9.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -773.376003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.376003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.570525 (E_RNA) where: Base-Base interactions energy: -531.552 where: short stacking energy: -232.167 Base-Backbone interact. energy: -0.743 local terms energy: -246.275554 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -61.881 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -64.542 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -724.819387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.819387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.950040 (E_RNA) where: Base-Base interactions energy: -503.295 where: short stacking energy: -212.196 Base-Backbone interact. energy: -1.375 local terms energy: -233.280359 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -53.751 Dist. restrs. and SS energy: 13.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -709.339882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.339882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.334261 (E_RNA) where: Base-Base interactions energy: -484.616 where: short stacking energy: -204.513 Base-Backbone interact. energy: 0.427 local terms energy: -228.145161 where: bonds (distance) C4'-P energy: -53.706 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -565.176365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.176365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.762477 (E_RNA) where: Base-Base interactions energy: -379.926 where: short stacking energy: -153.728 Base-Backbone interact. energy: 0.172 local terms energy: -192.008640 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -500.743057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.743057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.595773 (E_RNA) where: Base-Base interactions energy: -328.497 where: short stacking energy: -138.466 Base-Backbone interact. energy: -2.124 local terms energy: -180.975002 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -56.625 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 10.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -938.450882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.450882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.640386 (E_RNA) where: Base-Base interactions energy: -646.941 where: short stacking energy: -265.430 Base-Backbone interact. energy: 0.077 local terms energy: -299.776162 where: bonds (distance) C4'-P energy: -55.881 bonds (distance) P-C4' energy: -59.085 flat angles C4'-P-C4' energy: -68.706 flat angles P-C4'-P energy: -43.838 tors. eta vs tors. theta energy: -72.266 Dist. restrs. and SS energy: 8.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -866.818255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.818255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.219192 (E_RNA) where: Base-Base interactions energy: -608.028 where: short stacking energy: -256.513 Base-Backbone interact. energy: -0.440 local terms energy: -262.751108 where: bonds (distance) C4'-P energy: -55.522 bonds (distance) P-C4' energy: -60.471 flat angles C4'-P-C4' energy: -57.511 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -54.490 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -985.732367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.732367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.139139 (E_RNA) where: Base-Base interactions energy: -686.758 where: short stacking energy: -287.644 Base-Backbone interact. energy: 0.068 local terms energy: -300.449119 where: bonds (distance) C4'-P energy: -57.356 bonds (distance) P-C4' energy: -57.011 flat angles C4'-P-C4' energy: -62.261 flat angles P-C4'-P energy: -42.967 tors. eta vs tors. theta energy: -80.855 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -844.106869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.106869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.529746 (E_RNA) where: Base-Base interactions energy: -591.369 where: short stacking energy: -241.646 Base-Backbone interact. energy: 0.422 local terms energy: -253.582750 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -55.049 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -766.215326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.215326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.459353 (E_RNA) where: Base-Base interactions energy: -535.448 where: short stacking energy: -240.181 Base-Backbone interact. energy: -2.551 local terms energy: -242.460780 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -62.068 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 14.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -796.638324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.638324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.233394 (E_RNA) where: Base-Base interactions energy: -550.367 where: short stacking energy: -225.775 Base-Backbone interact. energy: -0.237 local terms energy: -250.629298 where: bonds (distance) C4'-P energy: -52.877 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -43.422 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -705.465227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.465227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.073740 (E_RNA) where: Base-Base interactions energy: -492.229 where: short stacking energy: -230.227 Base-Backbone interact. energy: -1.000 local terms energy: -223.845151 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 11.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -697.033932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.033932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.536045 (E_RNA) where: Base-Base interactions energy: -474.429 where: short stacking energy: -194.007 Base-Backbone interact. energy: -1.083 local terms energy: -226.023789 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -56.399 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -548.921239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.921239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.319350 (E_RNA) where: Base-Base interactions energy: -393.531 where: short stacking energy: -150.323 Base-Backbone interact. energy: -1.043 local terms energy: -157.745413 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -477.815799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.815799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.170041 (E_RNA) where: Base-Base interactions energy: -335.481 where: short stacking energy: -129.600 Base-Backbone interact. energy: -1.633 local terms energy: -154.055745 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 13.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -925.560298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.560298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.006090 (E_RNA) where: Base-Base interactions energy: -637.433 where: short stacking energy: -273.146 Base-Backbone interact. energy: -1.573 local terms energy: -292.999846 where: bonds (distance) C4'-P energy: -60.236 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -60.246 flat angles P-C4'-P energy: -45.360 tors. eta vs tors. theta energy: -72.472 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1010.296175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.296175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.133069 (E_RNA) where: Base-Base interactions energy: -708.628 where: short stacking energy: -300.381 Base-Backbone interact. energy: -0.225 local terms energy: -302.280329 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -63.843 flat angles C4'-P-C4' energy: -66.752 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -83.174 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -865.149522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.149522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.139958 (E_RNA) where: Base-Base interactions energy: -611.612 where: short stacking energy: -241.937 Base-Backbone interact. energy: 0.882 local terms energy: -259.409981 where: bonds (distance) C4'-P energy: -52.400 bonds (distance) P-C4' energy: -55.289 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -53.426 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -839.880453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.880453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.302531 (E_RNA) where: Base-Base interactions energy: -589.803 where: short stacking energy: -218.886 Base-Backbone interact. energy: -1.356 local terms energy: -249.143642 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -61.896 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -775.729781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.729781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.950470 (E_RNA) where: Base-Base interactions energy: -545.448 where: short stacking energy: -228.449 Base-Backbone interact. energy: -1.685 local terms energy: -236.817574 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -54.750 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -815.373701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.373701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.636037 (E_RNA) where: Base-Base interactions energy: -566.338 where: short stacking energy: -226.535 Base-Backbone interact. energy: 0.798 local terms energy: -254.095403 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -58.185 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -58.972 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -678.836096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.836096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.292825 (E_RNA) where: Base-Base interactions energy: -464.409 where: short stacking energy: -206.032 Base-Backbone interact. energy: -0.076 local terms energy: -219.808562 where: bonds (distance) C4'-P energy: -54.723 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -709.492469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.492469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.579511 (E_RNA) where: Base-Base interactions energy: -492.987 where: short stacking energy: -210.609 Base-Backbone interact. energy: 0.379 local terms energy: -220.971822 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -605.340522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.340522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.482922 (E_RNA) where: Base-Base interactions energy: -399.003 where: short stacking energy: -175.953 Base-Backbone interact. energy: -1.073 local terms energy: -213.406955 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 8.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -465.906174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.906174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.374547 (E_RNA) where: Base-Base interactions energy: -315.347 where: short stacking energy: -124.241 Base-Backbone interact. energy: -1.514 local terms energy: -163.513148 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 14.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1027.703335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.703335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.094025 (E_RNA) where: Base-Base interactions energy: -736.152 where: short stacking energy: -307.546 Base-Backbone interact. energy: -0.698 local terms energy: -291.243760 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -67.694 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -83.143 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -910.341140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.341140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.746652 (E_RNA) where: Base-Base interactions energy: -639.522 where: short stacking energy: -255.858 Base-Backbone interact. energy: -0.935 local terms energy: -275.289879 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -74.439 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -851.981504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.981504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.628248 (E_RNA) where: Base-Base interactions energy: -615.277 where: short stacking energy: -235.714 Base-Backbone interact. energy: -1.978 local terms energy: -240.373386 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -53.946 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -61.337 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -820.019611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.019611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.476921 (E_RNA) where: Base-Base interactions energy: -564.697 where: short stacking energy: -243.252 Base-Backbone interact. energy: 0.256 local terms energy: -256.035115 where: bonds (distance) C4'-P energy: -57.694 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -58.421 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -868.892362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.892362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.090361 (E_RNA) where: Base-Base interactions energy: -611.680 where: short stacking energy: -263.685 Base-Backbone interact. energy: -0.918 local terms energy: -261.492646 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -70.712 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -732.565038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.565038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.168764 (E_RNA) where: Base-Base interactions energy: -493.163 where: short stacking energy: -228.595 Base-Backbone interact. energy: 0.632 local terms energy: -248.637589 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -62.580 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 8.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -738.437946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.437946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.507061 (E_RNA) where: Base-Base interactions energy: -516.373 where: short stacking energy: -232.146 Base-Backbone interact. energy: -0.699 local terms energy: -228.434493 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -57.799 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -765.372205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.372205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.562225 (E_RNA) where: Base-Base interactions energy: -539.140 where: short stacking energy: -234.313 Base-Backbone interact. energy: 4.411 local terms energy: -236.833221 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -61.979 Dist. restrs. and SS energy: 6.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -508.001359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.001359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.828038 (E_RNA) where: Base-Base interactions energy: -345.317 where: short stacking energy: -153.193 Base-Backbone interact. energy: 5.469 local terms energy: -179.980693 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 11.827 (S_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: 14 Temperature: 1.350000 Total energy: -596.783971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.783971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.192704 (E_RNA) where: Base-Base interactions energy: -392.109 where: short stacking energy: -183.265 Base-Backbone interact. energy: 1.993 local terms energy: -221.077225 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 14.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1047.198348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.198348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.912376 (E_RNA) where: Base-Base interactions energy: -737.840 where: short stacking energy: -304.942 Base-Backbone interact. energy: -0.897 local terms energy: -309.174807 where: bonds (distance) C4'-P energy: -54.861 bonds (distance) P-C4' energy: -57.171 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -44.649 tors. eta vs tors. theta energy: -84.958 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -912.419070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.419070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.466724 (E_RNA) where: Base-Base interactions energy: -624.898 where: short stacking energy: -251.337 Base-Backbone interact. energy: -1.092 local terms energy: -289.476270 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -69.959 flat angles P-C4'-P energy: -50.632 tors. eta vs tors. theta energy: -70.665 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -900.811406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.811406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.437308 (E_RNA) where: Base-Base interactions energy: -642.206 where: short stacking energy: -247.237 Base-Backbone interact. energy: 0.326 local terms energy: -260.557108 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -62.140 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -65.406 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -907.168304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.168304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.792020 (E_RNA) where: Base-Base interactions energy: -644.341 where: short stacking energy: -265.436 Base-Backbone interact. energy: 1.018 local terms energy: -269.468735 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -72.618 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -821.189103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.189103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.976556 (E_RNA) where: Base-Base interactions energy: -576.966 where: short stacking energy: -233.493 Base-Backbone interact. energy: -0.768 local terms energy: -244.242487 where: bonds (distance) C4'-P energy: -56.461 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -60.144 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -736.649347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.649347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.792437 (E_RNA) where: Base-Base interactions energy: -532.842 where: short stacking energy: -219.253 Base-Backbone interact. energy: -0.507 local terms energy: -212.444243 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 9.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -740.045803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.045803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.941399 (E_RNA) where: Base-Base interactions energy: -506.899 where: short stacking energy: -211.717 Base-Backbone interact. energy: 0.837 local terms energy: -241.879501 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 7.896 (S_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: 15 Temperature: 1.250000 Total energy: -755.020351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.020351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.221631 (E_RNA) where: Base-Base interactions energy: -524.831 where: short stacking energy: -214.235 Base-Backbone interact. energy: -0.566 local terms energy: -232.824832 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -66.694 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -514.631365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.631365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.833794 (E_RNA) where: Base-Base interactions energy: -345.892 where: short stacking energy: -162.166 Base-Backbone interact. energy: -2.305 local terms energy: -193.637176 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 27.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -538.943623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.943623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.740429 (E_RNA) where: Base-Base interactions energy: -376.273 where: short stacking energy: -156.395 Base-Backbone interact. energy: 1.276 local terms energy: -171.742867 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1035.541126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.541126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.991575 (E_RNA) where: Base-Base interactions energy: -740.460 where: short stacking energy: -304.001 Base-Backbone interact. energy: -0.292 local terms energy: -295.239756 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -59.108 flat angles C4'-P-C4' energy: -61.859 flat angles P-C4'-P energy: -40.123 tors. eta vs tors. theta energy: -79.630 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -938.259225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.259225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.241775 (E_RNA) where: Base-Base interactions energy: -663.333 where: short stacking energy: -270.837 Base-Backbone interact. energy: -0.824 local terms energy: -277.084828 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -63.423 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -77.141 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -946.823240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.823240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.819871 (E_RNA) where: Base-Base interactions energy: -673.053 where: short stacking energy: -262.734 Base-Backbone interact. energy: -1.102 local terms energy: -275.664354 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -54.375 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -73.706 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -884.555408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.555408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.548602 (E_RNA) where: Base-Base interactions energy: -631.766 where: short stacking energy: -248.561 Base-Backbone interact. energy: 5.848 local terms energy: -262.630680 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -68.078 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -826.620052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.620052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.297789 (E_RNA) where: Base-Base interactions energy: -578.175 where: short stacking energy: -237.300 Base-Backbone interact. energy: 2.735 local terms energy: -251.857653 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -60.366 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -53.777 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -760.285710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.285710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.632616 (E_RNA) where: Base-Base interactions energy: -523.739 where: short stacking energy: -234.231 Base-Backbone interact. energy: -1.310 local terms energy: -244.584294 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -60.711 Dist. restrs. and SS energy: 9.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -792.711152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.711152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.388564 (E_RNA) where: Base-Base interactions energy: -548.887 where: short stacking energy: -220.160 Base-Backbone interact. energy: 0.407 local terms energy: -246.908583 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -60.670 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -680.150089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.150089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.879002 (E_RNA) where: Base-Base interactions energy: -485.251 where: short stacking energy: -181.099 Base-Backbone interact. energy: 3.044 local terms energy: -205.671535 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 7.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -578.799534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.799534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.888998 (E_RNA) where: Base-Base interactions energy: -357.331 where: short stacking energy: -153.559 Base-Backbone interact. energy: -1.421 local terms energy: -230.137552 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 10.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -535.324724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.324724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.375428 (E_RNA) where: Base-Base interactions energy: -362.668 where: short stacking energy: -160.985 Base-Backbone interact. energy: 0.379 local terms energy: -190.086744 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 17.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1034.282570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.282570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.560026 (E_RNA) where: Base-Base interactions energy: -747.842 where: short stacking energy: -290.756 Base-Backbone interact. energy: 0.236 local terms energy: -286.953978 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -59.252 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -75.566 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -963.616599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.616599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.717960 (E_RNA) where: Base-Base interactions energy: -677.451 where: short stacking energy: -274.804 Base-Backbone interact. energy: -2.628 local terms energy: -288.638689 where: bonds (distance) C4'-P energy: -56.845 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -66.832 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -74.467 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -920.418529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.418529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.341783 (E_RNA) where: Base-Base interactions energy: -636.261 where: short stacking energy: -271.922 Base-Backbone interact. energy: -1.435 local terms energy: -285.645961 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -61.030 flat angles C4'-P-C4' energy: -59.328 flat angles P-C4'-P energy: -44.741 tors. eta vs tors. theta energy: -71.083 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -877.780064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.780064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.425151 (E_RNA) where: Base-Base interactions energy: -618.276 where: short stacking energy: -248.407 Base-Backbone interact. energy: -0.153 local terms energy: -264.996308 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -56.620 flat angles C4'-P-C4' energy: -54.657 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -62.515 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -854.161921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.161921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.048359 (E_RNA) where: Base-Base interactions energy: -620.329 where: short stacking energy: -251.618 Base-Backbone interact. energy: -1.357 local terms energy: -233.362789 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -60.021 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -911.914210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.914210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.649043 (E_RNA) where: Base-Base interactions energy: -632.775 where: short stacking energy: -258.289 Base-Backbone interact. energy: -0.015 local terms energy: -279.859166 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -53.576 flat angles C4'-P-C4' energy: -63.599 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -76.867 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -713.057287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.057287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.803685 (E_RNA) where: Base-Base interactions energy: -487.829 where: short stacking energy: -206.709 Base-Backbone interact. energy: -2.693 local terms energy: -235.281760 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -53.923 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 12.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -660.675764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.675764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.699789 (E_RNA) where: Base-Base interactions energy: -458.203 where: short stacking energy: -157.465 Base-Backbone interact. energy: -2.086 local terms energy: -208.410609 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -607.312978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.312978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.059727 (E_RNA) where: Base-Base interactions energy: -395.703 where: short stacking energy: -170.313 Base-Backbone interact. energy: 3.090 local terms energy: -223.447521 where: bonds (distance) C4'-P energy: -52.548 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 8.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -550.471659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.471659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.209170 (E_RNA) where: Base-Base interactions energy: -369.693 where: short stacking energy: -161.728 Base-Backbone interact. energy: 1.412 local terms energy: -193.927544 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 11.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1031.035264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.035264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.478795 (E_RNA) where: Base-Base interactions energy: -737.879 where: short stacking energy: -290.361 Base-Backbone interact. energy: -1.701 local terms energy: -291.899123 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -61.871 flat angles P-C4'-P energy: -45.754 tors. eta vs tors. theta energy: -84.876 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -941.898502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.898502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.227056 (E_RNA) where: Base-Base interactions energy: -671.976 where: short stacking energy: -271.636 Base-Backbone interact. energy: 1.682 local terms energy: -278.932884 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -64.503 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -72.317 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -910.980774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.980774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.170562 (E_RNA) where: Base-Base interactions energy: -655.485 where: short stacking energy: -255.874 Base-Backbone interact. energy: -1.405 local terms energy: -256.280093 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -68.533 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -895.330182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.330182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.548438 (E_RNA) where: Base-Base interactions energy: -641.541 where: short stacking energy: -259.711 Base-Backbone interact. energy: -0.953 local terms energy: -256.054381 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -71.770 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -912.418146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.418146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.760491 (E_RNA) where: Base-Base interactions energy: -628.051 where: short stacking energy: -262.946 Base-Backbone interact. energy: 0.880 local terms energy: -288.589471 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -68.850 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -81.725 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -834.228001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.228001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.471217 (E_RNA) where: Base-Base interactions energy: -607.752 where: short stacking energy: -234.073 Base-Backbone interact. energy: 2.935 local terms energy: -229.654365 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -55.064 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -669.458064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.458064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.575744 (E_RNA) where: Base-Base interactions energy: -468.623 where: short stacking energy: -201.395 Base-Backbone interact. energy: 1.357 local terms energy: -219.310004 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 17.118 (S_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: 18 Temperature: 1.250000 Total energy: -671.162720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.162720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.213300 (E_RNA) where: Base-Base interactions energy: -462.101 where: short stacking energy: -198.069 Base-Backbone interact. energy: -1.607 local terms energy: -221.505372 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -54.387 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 14.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -585.356032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.356032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.510342 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -166.196 Base-Backbone interact. energy: 1.214 local terms energy: -170.545357 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 16.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -590.924182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.924182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.316129 (E_RNA) where: Base-Base interactions energy: -382.441 where: short stacking energy: -169.795 Base-Backbone interact. energy: -1.360 local terms energy: -216.515324 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 9.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1029.647005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.647005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.738072 (E_RNA) where: Base-Base interactions energy: -739.618 where: short stacking energy: -300.173 Base-Backbone interact. energy: -1.563 local terms energy: -288.557163 where: bonds (distance) C4'-P energy: -58.366 bonds (distance) P-C4' energy: -58.379 flat angles C4'-P-C4' energy: -61.745 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -79.772 Dist. restrs. and SS energy: 0.091 (S_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: -950.908471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.908471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.327222 (E_RNA) where: Base-Base interactions energy: -663.324 where: short stacking energy: -278.589 Base-Backbone interact. energy: 0.915 local terms energy: -292.917625 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -58.451 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -77.655 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -906.061650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.061650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.520731 (E_RNA) where: Base-Base interactions energy: -641.978 where: short stacking energy: -258.679 Base-Backbone interact. energy: -0.665 local terms energy: -265.877505 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -81.562 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -929.396508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.396508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.254405 (E_RNA) where: Base-Base interactions energy: -660.554 where: short stacking energy: -258.248 Base-Backbone interact. energy: -0.259 local terms energy: -269.441155 where: bonds (distance) C4'-P energy: -55.992 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -42.361 tors. eta vs tors. theta energy: -63.191 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -908.115221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.115221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.357285 (E_RNA) where: Base-Base interactions energy: -635.176 where: short stacking energy: -274.974 Base-Backbone interact. energy: 0.725 local terms energy: -278.905830 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -79.848 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -840.174375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.174375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.914952 (E_RNA) where: Base-Base interactions energy: -596.452 where: short stacking energy: -252.304 Base-Backbone interact. energy: 0.011 local terms energy: -244.474617 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -66.337 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -757.436685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.436685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.923324 (E_RNA) where: Base-Base interactions energy: -518.709 where: short stacking energy: -208.285 Base-Backbone interact. energy: -0.487 local terms energy: -245.726894 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -59.858 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -642.026615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.026615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.960381 (E_RNA) where: Base-Base interactions energy: -433.847 where: short stacking energy: -194.821 Base-Backbone interact. energy: -0.021 local terms energy: -220.092581 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 11.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -675.791101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.791101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.458900 (E_RNA) where: Base-Base interactions energy: -482.462 where: short stacking energy: -201.013 Base-Backbone interact. energy: 2.361 local terms energy: -200.357787 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -605.943723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.943723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.773489 (E_RNA) where: Base-Base interactions energy: -414.180 where: short stacking energy: -170.140 Base-Backbone interact. energy: 3.033 local terms energy: -200.626559 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1060.798666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.798666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.171389 (E_RNA) where: Base-Base interactions energy: -746.445 where: short stacking energy: -309.311 Base-Backbone interact. energy: -0.940 local terms energy: -313.786316 where: bonds (distance) C4'-P energy: -52.783 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -50.264 tors. eta vs tors. theta energy: -90.716 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -956.447882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.447882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.370506 (E_RNA) where: Base-Base interactions energy: -664.305 where: short stacking energy: -281.082 Base-Backbone interact. energy: -1.130 local terms energy: -294.935518 where: bonds (distance) C4'-P energy: -56.438 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -68.052 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -72.795 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -971.618987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.618987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.363750 (E_RNA) where: Base-Base interactions energy: -707.425 where: short stacking energy: -282.121 Base-Backbone interact. energy: -0.658 local terms energy: -264.280116 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -42.089 tors. eta vs tors. theta energy: -69.944 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -891.383955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.383955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.359324 (E_RNA) where: Base-Base interactions energy: -640.980 where: short stacking energy: -265.943 Base-Backbone interact. energy: -0.848 local terms energy: -251.530937 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -56.588 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -73.131 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -901.417845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.417845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.095273 (E_RNA) where: Base-Base interactions energy: -652.661 where: short stacking energy: -264.473 Base-Backbone interact. energy: -2.045 local terms energy: -252.389169 where: bonds (distance) C4'-P energy: -54.736 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -67.618 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -876.987870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.987870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.705078 (E_RNA) where: Base-Base interactions energy: -611.975 where: short stacking energy: -252.331 Base-Backbone interact. energy: 0.015 local terms energy: -265.745046 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -68.564 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -738.488677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.488677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.308943 (E_RNA) where: Base-Base interactions energy: -529.091 where: short stacking energy: -221.409 Base-Backbone interact. energy: 0.277 local terms energy: -221.494870 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -55.318 Dist. restrs. and SS energy: 11.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -627.748720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.748720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.179986 (E_RNA) where: Base-Base interactions energy: -434.828 where: short stacking energy: -190.504 Base-Backbone interact. energy: 5.205 local terms energy: -209.556969 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 11.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -704.934832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.934832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.808089 (E_RNA) where: Base-Base interactions energy: -498.139 where: short stacking energy: -206.416 Base-Backbone interact. energy: -0.583 local terms energy: -211.086819 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -600.222608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.222608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.461941 (E_RNA) where: Base-Base interactions energy: -416.273 where: short stacking energy: -162.020 Base-Backbone interact. energy: -1.880 local terms energy: -194.308918 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 12.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1031.198443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.198443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.834010 (E_RNA) where: Base-Base interactions energy: -731.566 where: short stacking energy: -296.721 Base-Backbone interact. energy: 2.561 local terms energy: -302.828690 where: bonds (distance) C4'-P energy: -59.415 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -88.142 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -993.934705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.934705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.099867 (E_RNA) where: Base-Base interactions energy: -713.775 where: short stacking energy: -281.909 Base-Backbone interact. energy: 1.935 local terms energy: -283.260477 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -61.649 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -77.860 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -937.877086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.877086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.526766 (E_RNA) where: Base-Base interactions energy: -654.616 where: short stacking energy: -283.564 Base-Backbone interact. energy: -1.492 local terms energy: -290.418188 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -58.845 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -78.011 Dist. restrs. and SS energy: 8.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -901.287920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.287920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.277557 (E_RNA) where: Base-Base interactions energy: -617.680 where: short stacking energy: -256.182 Base-Backbone interact. energy: -1.669 local terms energy: -282.928291 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -55.758 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -83.548 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -887.817904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.817904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.408062 (E_RNA) where: Base-Base interactions energy: -637.336 where: short stacking energy: -271.394 Base-Backbone interact. energy: -2.428 local terms energy: -253.644279 where: bonds (distance) C4'-P energy: -54.958 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -72.866 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -881.327614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.327614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.458642 (E_RNA) where: Base-Base interactions energy: -629.822 where: short stacking energy: -273.075 Base-Backbone interact. energy: -2.053 local terms energy: -250.583686 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -68.089 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -752.029447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.029447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.325993 (E_RNA) where: Base-Base interactions energy: -526.191 where: short stacking energy: -224.804 Base-Backbone interact. energy: -0.911 local terms energy: -236.223993 where: bonds (distance) C4'-P energy: -52.242 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 11.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -745.296045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.296045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.807504 (E_RNA) where: Base-Base interactions energy: -521.837 where: short stacking energy: -219.283 Base-Backbone interact. energy: 0.271 local terms energy: -233.241408 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -60.866 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 9.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -585.665107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.665107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.964512 (E_RNA) where: Base-Base interactions energy: -403.968 where: short stacking energy: -163.995 Base-Backbone interact. energy: 0.624 local terms energy: -196.620806 where: bonds (distance) C4'-P energy: -52.774 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 14.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -611.329451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.329451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.738929 (E_RNA) where: Base-Base interactions energy: -433.119 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.344 local terms energy: -183.275401 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1032.918104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.918104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.112787 (E_RNA) where: Base-Base interactions energy: -742.876 where: short stacking energy: -296.443 Base-Backbone interact. energy: 0.003 local terms energy: -290.240079 where: bonds (distance) C4'-P energy: -57.387 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: -79.852 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1012.654789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.654789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.938647 (E_RNA) where: Base-Base interactions energy: -716.509 where: short stacking energy: -279.203 Base-Backbone interact. energy: -1.564 local terms energy: -294.865702 where: bonds (distance) C4'-P energy: -56.342 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -45.278 tors. eta vs tors. theta energy: -81.745 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -948.073185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.073185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.381855 (E_RNA) where: Base-Base interactions energy: -667.397 where: short stacking energy: -279.737 Base-Backbone interact. energy: -1.430 local terms energy: -283.554395 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -59.472 flat angles C4'-P-C4' energy: -64.839 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -76.106 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -886.526766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.526766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.832574 (E_RNA) where: Base-Base interactions energy: -623.863 where: short stacking energy: -231.235 Base-Backbone interact. energy: -1.149 local terms energy: -262.821232 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -60.070 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -67.061 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -912.080630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.080630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.491695 (E_RNA) where: Base-Base interactions energy: -646.460 where: short stacking energy: -265.970 Base-Backbone interact. energy: 0.525 local terms energy: -266.557243 where: bonds (distance) C4'-P energy: -53.990 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -54.271 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -70.851 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -857.463610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.463610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.404313 (E_RNA) where: Base-Base interactions energy: -597.876 where: short stacking energy: -247.799 Base-Backbone interact. energy: -1.405 local terms energy: -264.123065 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -57.714 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -61.417 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -746.092306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.092306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.155892 (E_RNA) where: Base-Base interactions energy: -542.279 where: short stacking energy: -224.524 Base-Backbone interact. energy: -2.129 local terms energy: -206.748098 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -54.705 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -718.111257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.111257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.444599 (E_RNA) where: Base-Base interactions energy: -501.572 where: short stacking energy: -204.996 Base-Backbone interact. energy: -1.098 local terms energy: -226.774513 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -53.057 Dist. restrs. and SS energy: 11.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -579.467046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.467046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.714403 (E_RNA) where: Base-Base interactions energy: -384.304 where: short stacking energy: -163.353 Base-Backbone interact. energy: 1.171 local terms energy: -214.581425 where: bonds (distance) C4'-P energy: -54.885 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 18.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -637.633687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.633687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.000638 (E_RNA) where: Base-Base interactions energy: -440.383 where: short stacking energy: -190.304 Base-Backbone interact. energy: 0.846 local terms energy: -201.463273 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1031.438652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.438652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.229554 (E_RNA) where: Base-Base interactions energy: -733.368 where: short stacking energy: -301.920 Base-Backbone interact. energy: 0.068 local terms energy: -298.929813 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -63.028 flat angles C4'-P-C4' energy: -63.923 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -79.259 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1024.603677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.603677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.747026 (E_RNA) where: Base-Base interactions energy: -732.559 where: short stacking energy: -291.528 Base-Backbone interact. energy: -0.120 local terms energy: -292.068067 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -65.700 flat angles P-C4'-P energy: -46.566 tors. eta vs tors. theta energy: -78.017 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -958.607916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.607916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.722522 (E_RNA) where: Base-Base interactions energy: -676.747 where: short stacking energy: -298.455 Base-Backbone interact. energy: 0.635 local terms energy: -287.610036 where: bonds (distance) C4'-P energy: -57.448 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -77.263 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -936.895340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.895340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.138896 (E_RNA) where: Base-Base interactions energy: -651.872 where: short stacking energy: -258.998 Base-Backbone interact. energy: -0.150 local terms energy: -285.116868 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -63.137 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -73.728 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -871.065672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.065672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.907019 (E_RNA) where: Base-Base interactions energy: -597.170 where: short stacking energy: -238.320 Base-Backbone interact. energy: -1.656 local terms energy: -275.080834 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -58.073 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -71.548 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -842.427769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.427769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.114451 (E_RNA) where: Base-Base interactions energy: -617.918 where: short stacking energy: -248.362 Base-Backbone interact. energy: -0.275 local terms energy: -229.921474 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -63.061 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -757.356864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.356864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.851435 (E_RNA) where: Base-Base interactions energy: -535.990 where: short stacking energy: -215.438 Base-Backbone interact. energy: -1.257 local terms energy: -226.604500 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -57.280 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -58.081 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -726.383451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.383451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.095031 (E_RNA) where: Base-Base interactions energy: -518.324 where: short stacking energy: -200.418 Base-Backbone interact. energy: 2.352 local terms energy: -220.122875 where: bonds (distance) C4'-P energy: -57.081 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 9.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -583.542866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.542866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.554349 (E_RNA) where: Base-Base interactions energy: -396.913 where: short stacking energy: -177.218 Base-Backbone interact. energy: 0.644 local terms energy: -203.285358 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 16.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -662.106078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.106078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.057401 (E_RNA) where: Base-Base interactions energy: -471.541 where: short stacking energy: -193.650 Base-Backbone interact. energy: 0.494 local terms energy: -201.010389 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 9.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1025.940692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.940692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.808883 (E_RNA) where: Base-Base interactions energy: -727.916 where: short stacking energy: -309.735 Base-Backbone interact. energy: -1.949 local terms energy: -296.943165 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -65.343 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -88.659 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1027.628251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.628251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.724723 (E_RNA) where: Base-Base interactions energy: -730.474 where: short stacking energy: -293.530 Base-Backbone interact. energy: -1.034 local terms energy: -296.216428 where: bonds (distance) C4'-P energy: -56.124 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -43.405 tors. eta vs tors. theta energy: -87.354 Dist. restrs. and SS energy: 0.096 (S_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: 24 Temperature: 1.000000 Total energy: -963.654324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.654324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.642657 (E_RNA) where: Base-Base interactions energy: -687.957 where: short stacking energy: -291.089 Base-Backbone interact. energy: -2.388 local terms energy: -275.298245 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -60.799 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -79.576 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -911.827608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.827608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.056203 (E_RNA) where: Base-Base interactions energy: -645.803 where: short stacking energy: -266.182 Base-Backbone interact. energy: -1.118 local terms energy: -270.135209 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -56.675 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -68.649 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -875.077237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.077237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.048882 (E_RNA) where: Base-Base interactions energy: -626.968 where: short stacking energy: -263.004 Base-Backbone interact. energy: 0.179 local terms energy: -254.260096 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -45.026 tors. eta vs tors. theta energy: -64.136 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -860.430946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.430946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.215936 (E_RNA) where: Base-Base interactions energy: -618.265 where: short stacking energy: -256.780 Base-Backbone interact. energy: -0.326 local terms energy: -248.625269 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -70.821 Dist. restrs. and SS energy: 6.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -765.854911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.854911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.510161 (E_RNA) where: Base-Base interactions energy: -542.751 where: short stacking energy: -233.840 Base-Backbone interact. energy: -0.927 local terms energy: -228.832181 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -59.836 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -56.409 Dist. restrs. and SS energy: 6.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -758.631172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.631172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.290034 (E_RNA) where: Base-Base interactions energy: -522.341 where: short stacking energy: -215.098 Base-Backbone interact. energy: -1.469 local terms energy: -237.480120 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -58.796 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -658.230585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.230585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.640809 (E_RNA) where: Base-Base interactions energy: -450.227 where: short stacking energy: -169.412 Base-Backbone interact. energy: -0.935 local terms energy: -210.479641 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -576.921381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.921381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018085 (E_RNA) where: Base-Base interactions energy: -389.768 where: short stacking energy: -166.617 Base-Backbone interact. energy: 0.813 local terms energy: -205.062508 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 17.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1028.585963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.585963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.330743 (E_RNA) where: Base-Base interactions energy: -743.704 where: short stacking energy: -316.289 Base-Backbone interact. energy: 0.815 local terms energy: -286.442407 where: bonds (distance) C4'-P energy: -56.117 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -84.077 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1052.985741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.985741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.633048 (E_RNA) where: Base-Base interactions energy: -723.085 where: short stacking energy: -304.001 Base-Backbone interact. energy: -2.666 local terms energy: -327.881563 where: bonds (distance) C4'-P energy: -59.587 bonds (distance) P-C4' energy: -61.181 flat angles C4'-P-C4' energy: -71.879 flat angles P-C4'-P energy: -47.153 tors. eta vs tors. theta energy: -88.082 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -968.903362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.903362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.380315 (E_RNA) where: Base-Base interactions energy: -684.945 where: short stacking energy: -296.954 Base-Backbone interact. energy: -0.624 local terms energy: -284.811261 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -83.093 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -913.221128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.221128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.750277 (E_RNA) where: Base-Base interactions energy: -657.016 where: short stacking energy: -259.456 Base-Backbone interact. energy: -1.000 local terms energy: -260.734632 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -68.904 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -887.306921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.306921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.430896 (E_RNA) where: Base-Base interactions energy: -648.932 where: short stacking energy: -261.834 Base-Backbone interact. energy: -1.543 local terms energy: -241.955806 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -76.733 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -891.365250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.365250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.681478 (E_RNA) where: Base-Base interactions energy: -621.033 where: short stacking energy: -266.277 Base-Backbone interact. energy: -2.064 local terms energy: -275.583801 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -61.877 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -74.399 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -775.977441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.977441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.660580 (E_RNA) where: Base-Base interactions energy: -532.997 where: short stacking energy: -251.685 Base-Backbone interact. energy: -0.983 local terms energy: -247.680290 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -61.296 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -61.312 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -770.274359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.274359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.395995 (E_RNA) where: Base-Base interactions energy: -532.076 where: short stacking energy: -214.749 Base-Backbone interact. energy: 0.320 local terms energy: -241.639620 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -696.748310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.748310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.350643 (E_RNA) where: Base-Base interactions energy: -472.456 where: short stacking energy: -212.456 Base-Backbone interact. energy: 6.911 local terms energy: -241.806476 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -62.484 Dist. restrs. and SS energy: 10.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -580.891997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.891997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.835084 (E_RNA) where: Base-Base interactions energy: -411.888 where: short stacking energy: -178.622 Base-Backbone interact. energy: -1.260 local terms energy: -179.687642 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 11.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1051.399936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.399936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.965857 (E_RNA) where: Base-Base interactions energy: -744.523 where: short stacking energy: -304.318 Base-Backbone interact. energy: -1.066 local terms energy: -306.377060 where: bonds (distance) C4'-P energy: -56.312 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -62.791 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -88.382 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1031.320000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.320000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.422499 (E_RNA) where: Base-Base interactions energy: -728.617 where: short stacking energy: -292.261 Base-Backbone interact. energy: -0.527 local terms energy: -303.278466 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -63.103 flat angles C4'-P-C4' energy: -61.738 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -84.062 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -978.218575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.218575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.309915 (E_RNA) where: Base-Base interactions energy: -685.057 where: short stacking energy: -298.072 Base-Backbone interact. energy: -0.725 local terms energy: -293.527829 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -61.308 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -87.754 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -897.411563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.411563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.574074 (E_RNA) where: Base-Base interactions energy: -644.427 where: short stacking energy: -269.294 Base-Backbone interact. energy: -0.979 local terms energy: -255.168076 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -59.039 flat angles C4'-P-C4' energy: -57.333 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -62.902 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -887.011065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.011065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.493958 (E_RNA) where: Base-Base interactions energy: -622.301 where: short stacking energy: -255.914 Base-Backbone interact. energy: 0.910 local terms energy: -271.102507 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -62.764 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -851.064370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.064370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.803472 (E_RNA) where: Base-Base interactions energy: -581.506 where: short stacking energy: -239.249 Base-Backbone interact. energy: -1.609 local terms energy: -273.688126 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -61.281 flat angles C4'-P-C4' energy: -65.180 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -66.084 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -797.325181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.325181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.699480 (E_RNA) where: Base-Base interactions energy: -563.235 where: short stacking energy: -232.759 Base-Backbone interact. energy: -2.391 local terms energy: -236.073183 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -61.658 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -710.581289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.581289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.991779 (E_RNA) where: Base-Base interactions energy: -511.551 where: short stacking energy: -199.028 Base-Backbone interact. energy: -1.583 local terms energy: -203.857291 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 6.410 (S_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: 26 Temperature: 1.300000 Total energy: -681.205998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.205998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.962251 (E_RNA) where: Base-Base interactions energy: -488.257 where: short stacking energy: -207.914 Base-Backbone interact. energy: -0.475 local terms energy: -196.229913 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -59.183 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -574.146406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.146406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.319575 (E_RNA) where: Base-Base interactions energy: -386.354 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.733 local terms energy: -194.232972 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1041.098490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.098490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.336666 (E_RNA) where: Base-Base interactions energy: -740.279 where: short stacking energy: -293.747 Base-Backbone interact. energy: -0.532 local terms energy: -300.526497 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -63.833 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -85.119 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -997.519825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.519825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.784277 (E_RNA) where: Base-Base interactions energy: -706.989 where: short stacking energy: -279.155 Base-Backbone interact. energy: -0.052 local terms energy: -290.743319 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -61.142 flat angles P-C4'-P energy: -50.129 tors. eta vs tors. theta energy: -85.168 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -971.579446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.579446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.185956 (E_RNA) where: Base-Base interactions energy: -692.037 where: short stacking energy: -294.891 Base-Backbone interact. energy: -1.050 local terms energy: -280.098933 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -84.169 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -898.400485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.400485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.109630 (E_RNA) where: Base-Base interactions energy: -633.298 where: short stacking energy: -265.650 Base-Backbone interact. energy: 1.253 local terms energy: -271.064697 where: bonds (distance) C4'-P energy: -57.229 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -57.808 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -68.665 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -871.556144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.556144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.458528 (E_RNA) where: Base-Base interactions energy: -627.794 where: short stacking energy: -265.341 Base-Backbone interact. energy: -0.386 local terms energy: -246.278972 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -63.089 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -851.902176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.902176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.082033 (E_RNA) where: Base-Base interactions energy: -597.940 where: short stacking energy: -242.824 Base-Backbone interact. energy: -1.671 local terms energy: -259.471147 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -56.535 flat angles C4'-P-C4' energy: -60.779 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -66.386 Dist. restrs. and SS energy: 7.180 (S_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: 27 Temperature: 1.200000 Total energy: -836.179340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.179340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.926426 (E_RNA) where: Base-Base interactions energy: -621.642 where: short stacking energy: -254.569 Base-Backbone interact. energy: -1.316 local terms energy: -213.968177 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -63.121 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -675.305020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.305020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.914998 (E_RNA) where: Base-Base interactions energy: -471.409 where: short stacking energy: -184.646 Base-Backbone interact. energy: -0.096 local terms energy: -210.410689 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -683.946302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.946302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.324909 (E_RNA) where: Base-Base interactions energy: -477.313 where: short stacking energy: -194.874 Base-Backbone interact. energy: -1.260 local terms energy: -216.752608 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 11.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -601.823936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.823936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.023874 (E_RNA) where: Base-Base interactions energy: -387.783 where: short stacking energy: -184.406 Base-Backbone interact. energy: -1.577 local terms energy: -221.664077 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 9.200 (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: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1046.708561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.708561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.245688 (E_RNA) where: Base-Base interactions energy: -748.196 where: short stacking energy: -303.916 Base-Backbone interact. energy: -0.709 local terms energy: -298.340852 where: bonds (distance) C4'-P energy: -53.628 bonds (distance) P-C4' energy: -59.618 flat angles C4'-P-C4' energy: -65.079 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -80.746 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1024.839765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.839765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.546505 (E_RNA) where: Base-Base interactions energy: -730.265 where: short stacking energy: -295.555 Base-Backbone interact. energy: -0.279 local terms energy: -295.002427 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -65.258 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -86.565 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -956.487875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.487875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.289620 (E_RNA) where: Base-Base interactions energy: -662.076 where: short stacking energy: -269.294 Base-Backbone interact. energy: -1.643 local terms energy: -293.569881 where: bonds (distance) C4'-P energy: -57.135 bonds (distance) P-C4' energy: -62.241 flat angles C4'-P-C4' energy: -61.760 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -73.192 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -925.777437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.777437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.406065 (E_RNA) where: Base-Base interactions energy: -666.269 where: short stacking energy: -273.106 Base-Backbone interact. energy: -1.140 local terms energy: -263.997615 where: bonds (distance) C4'-P energy: -61.861 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -58.691 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -69.016 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -887.808043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.808043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.511470 (E_RNA) where: Base-Base interactions energy: -618.130 where: short stacking energy: -235.333 Base-Backbone interact. energy: -0.802 local terms energy: -271.579084 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -66.459 flat angles P-C4'-P energy: -46.893 tors. eta vs tors. theta energy: -61.049 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -852.451360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.451360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.598471 (E_RNA) where: Base-Base interactions energy: -576.326 where: short stacking energy: -249.079 Base-Backbone interact. energy: -0.151 local terms energy: -283.121876 where: bonds (distance) C4'-P energy: -59.611 bonds (distance) P-C4' energy: -58.316 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -79.709 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -813.968917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.968917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.291476 (E_RNA) where: Base-Base interactions energy: -572.247 where: short stacking energy: -230.255 Base-Backbone interact. energy: -2.000 local terms energy: -241.045078 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -55.301 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -691.035238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.035238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.219247 (E_RNA) where: Base-Base interactions energy: -479.644 where: short stacking energy: -200.925 Base-Backbone interact. energy: -2.600 local terms energy: -216.975633 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 8.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -692.469159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.469159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.590207 (E_RNA) where: Base-Base interactions energy: -477.942 where: short stacking energy: -204.252 Base-Backbone interact. energy: -2.206 local terms energy: -224.441837 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -60.530 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 12.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -596.653717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.653717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.322670 (E_RNA) where: Base-Base interactions energy: -384.495 where: short stacking energy: -155.833 Base-Backbone interact. energy: 5.379 local terms energy: -225.206328 where: bonds (distance) C4'-P energy: -54.047 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: 7.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1045.252535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.252535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.972166 (E_RNA) where: Base-Base interactions energy: -743.248 where: short stacking energy: -281.160 Base-Backbone interact. energy: -1.298 local terms energy: -301.426570 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -59.909 flat angles C4'-P-C4' energy: -65.621 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -82.488 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1013.617302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.617302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.168713 (E_RNA) where: Base-Base interactions energy: -725.814 where: short stacking energy: -294.393 Base-Backbone interact. energy: -0.249 local terms energy: -288.105464 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -60.096 flat angles C4'-P-C4' energy: -62.402 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -83.618 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -966.044819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.044819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.753656 (E_RNA) where: Base-Base interactions energy: -671.041 where: short stacking energy: -273.427 Base-Backbone interact. energy: -1.786 local terms energy: -294.926267 where: bonds (distance) C4'-P energy: -54.426 bonds (distance) P-C4' energy: -57.998 flat angles C4'-P-C4' energy: -59.459 flat angles P-C4'-P energy: -45.376 tors. eta vs tors. theta energy: -77.667 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -946.526216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.526216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.618442 (E_RNA) where: Base-Base interactions energy: -666.349 where: short stacking energy: -281.459 Base-Backbone interact. energy: 0.488 local terms energy: -283.757821 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -55.596 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -72.609 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -877.954474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.954474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.357246 (E_RNA) where: Base-Base interactions energy: -630.273 where: short stacking energy: -256.752 Base-Backbone interact. energy: -0.357 local terms energy: -252.727057 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -59.020 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -67.943 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -837.220024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.220024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.486759 (E_RNA) where: Base-Base interactions energy: -579.314 where: short stacking energy: -239.737 Base-Backbone interact. energy: -2.428 local terms energy: -256.744101 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -45.466 tors. eta vs tors. theta energy: -63.737 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -820.184386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.184386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.633801 (E_RNA) where: Base-Base interactions energy: -562.141 where: short stacking energy: -242.327 Base-Backbone interact. energy: -0.802 local terms energy: -263.691232 where: bonds (distance) C4'-P energy: -52.351 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -69.854 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -701.709013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.709013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.273657 (E_RNA) where: Base-Base interactions energy: -465.436 where: short stacking energy: -202.426 Base-Backbone interact. energy: -0.234 local terms energy: -239.604156 where: bonds (distance) C4'-P energy: -55.346 bonds (distance) P-C4' energy: -55.491 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -691.040623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.040623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.219121 (E_RNA) where: Base-Base interactions energy: -495.784 where: short stacking energy: -199.407 Base-Backbone interact. energy: 5.613 local terms energy: -212.047896 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: 11.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -537.539370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.539370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.808207 (E_RNA) where: Base-Base interactions energy: -374.073 where: short stacking energy: -149.564 Base-Backbone interact. energy: -0.624 local terms energy: -174.111476 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 11.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1037.308352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.308352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.806491 (E_RNA) where: Base-Base interactions energy: -737.407 where: short stacking energy: -305.903 Base-Backbone interact. energy: -1.100 local terms energy: -299.299614 where: bonds (distance) C4'-P energy: -56.638 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -59.002 flat angles P-C4'-P energy: -46.933 tors. eta vs tors. theta energy: -80.329 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1003.032701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.032701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.488724 (E_RNA) where: Base-Base interactions energy: -711.752 where: short stacking energy: -296.878 Base-Backbone interact. energy: 2.217 local terms energy: -293.953981 where: bonds (distance) C4'-P energy: -62.850 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -38.461 tors. eta vs tors. theta energy: -82.850 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -961.913987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.913987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.418829 (E_RNA) where: Base-Base interactions energy: -677.898 where: short stacking energy: -280.163 Base-Backbone interact. energy: -0.273 local terms energy: -284.247858 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -55.745 flat angles P-C4'-P energy: -45.650 tors. eta vs tors. theta energy: -76.529 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -905.733602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.733602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.984687 (E_RNA) where: Base-Base interactions energy: -647.515 where: short stacking energy: -269.295 Base-Backbone interact. energy: -2.100 local terms energy: -260.369428 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -62.360 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -65.158 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -888.679093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.679093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.976425 (E_RNA) where: Base-Base interactions energy: -613.554 where: short stacking energy: -248.974 Base-Backbone interact. energy: -0.837 local terms energy: -284.585707 where: bonds (distance) C4'-P energy: -57.013 bonds (distance) P-C4' energy: -60.583 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -67.549 Dist. restrs. and SS energy: 10.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -836.960702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.960702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.653811 (E_RNA) where: Base-Base interactions energy: -570.252 where: short stacking energy: -227.684 Base-Backbone interact. energy: -0.968 local terms energy: -266.434412 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -58.951 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -62.243 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -838.126057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.126057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.951817 (E_RNA) where: Base-Base interactions energy: -597.454 where: short stacking energy: -232.746 Base-Backbone interact. energy: 0.965 local terms energy: -246.462867 where: bonds (distance) C4'-P energy: -51.929 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -67.425 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -709.162000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.162000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.906268 (E_RNA) where: Base-Base interactions energy: -489.511 where: short stacking energy: -190.201 Base-Backbone interact. energy: -0.895 local terms energy: -225.499892 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -694.540794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.540794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.642875 (E_RNA) where: Base-Base interactions energy: -489.846 where: short stacking energy: -192.048 Base-Backbone interact. energy: 1.027 local terms energy: -214.824307 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 9.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -582.714162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.714162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.686209 (E_RNA) where: Base-Base interactions energy: -394.184 where: short stacking energy: -153.294 Base-Backbone interact. energy: 4.382 local terms energy: -202.884234 where: bonds (distance) C4'-P energy: -52.974 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1035.876269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.876269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.200611 (E_RNA) where: Base-Base interactions energy: -718.626 where: short stacking energy: -306.949 Base-Backbone interact. energy: -0.410 local terms energy: -317.164503 where: bonds (distance) C4'-P energy: -56.038 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -67.394 flat angles P-C4'-P energy: -45.942 tors. eta vs tors. theta energy: -91.773 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1006.643451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.643451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.975703 (E_RNA) where: Base-Base interactions energy: -709.706 where: short stacking energy: -301.569 Base-Backbone interact. energy: -0.666 local terms energy: -296.603202 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -65.279 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -83.508 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -963.918078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.918078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.707381 (E_RNA) where: Base-Base interactions energy: -675.100 where: short stacking energy: -279.396 Base-Backbone interact. energy: 1.208 local terms energy: -290.816040 where: bonds (distance) C4'-P energy: -54.308 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -61.719 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -76.635 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -932.696264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.696264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.411861 (E_RNA) where: Base-Base interactions energy: -672.562 where: short stacking energy: -262.756 Base-Backbone interact. energy: 0.685 local terms energy: -262.533942 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -66.374 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -873.584288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.584288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.665617 (E_RNA) where: Base-Base interactions energy: -624.824 where: short stacking energy: -274.887 Base-Backbone interact. energy: -1.586 local terms energy: -252.255588 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -73.730 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -891.813183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.813183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.420375 (E_RNA) where: Base-Base interactions energy: -619.256 where: short stacking energy: -266.542 Base-Backbone interact. energy: -0.244 local terms energy: -275.920536 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -78.266 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -826.042880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.042880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.692247 (E_RNA) where: Base-Base interactions energy: -596.560 where: short stacking energy: -242.763 Base-Backbone interact. energy: 2.058 local terms energy: -232.190654 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -56.674 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -755.070238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.070238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.235960 (E_RNA) where: Base-Base interactions energy: -550.182 where: short stacking energy: -220.054 Base-Backbone interact. energy: 0.082 local terms energy: -210.135751 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 5.166 (S_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: 31 Temperature: 1.300000 Total energy: -666.295985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.295985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.604137 (E_RNA) where: Base-Base interactions energy: -470.715 where: short stacking energy: -196.541 Base-Backbone interact. energy: 2.067 local terms energy: -202.955829 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -57.684 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -610.078407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.078407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.773568 (E_RNA) where: Base-Base interactions energy: -405.795 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.859 local terms energy: -209.119602 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -54.495 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1039.564960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.564960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.588048 (E_RNA) where: Base-Base interactions energy: -741.700 where: short stacking energy: -314.850 Base-Backbone interact. energy: -0.158 local terms energy: -297.729724 where: bonds (distance) C4'-P energy: -63.617 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -86.871 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1005.918184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.918184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.730711 (E_RNA) where: Base-Base interactions energy: -719.046 where: short stacking energy: -292.419 Base-Backbone interact. energy: -1.362 local terms energy: -286.322625 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -59.320 flat angles P-C4'-P energy: -45.247 tors. eta vs tors. theta energy: -79.792 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -981.221139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.221139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.390699 (E_RNA) where: Base-Base interactions energy: -674.236 where: short stacking energy: -296.669 Base-Backbone interact. energy: 1.413 local terms energy: -309.566933 where: bonds (distance) C4'-P energy: -56.160 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -63.393 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -90.058 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -924.882098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.882098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.204055 (E_RNA) where: Base-Base interactions energy: -670.138 where: short stacking energy: -269.925 Base-Backbone interact. energy: 0.594 local terms energy: -263.659327 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -67.399 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -893.220146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.220146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.487349 (E_RNA) where: Base-Base interactions energy: -626.886 where: short stacking energy: -248.975 Base-Backbone interact. energy: -0.711 local terms energy: -270.890075 where: bonds (distance) C4'-P energy: -60.353 bonds (distance) P-C4' energy: -59.420 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -69.839 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -895.692449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.692449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.936935 (E_RNA) where: Base-Base interactions energy: -634.394 where: short stacking energy: -268.008 Base-Backbone interact. energy: -1.091 local terms energy: -263.452070 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -61.466 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -69.465 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -838.310235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.310235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.201259 (E_RNA) where: Base-Base interactions energy: -586.862 where: short stacking energy: -234.022 Base-Backbone interact. energy: -1.599 local terms energy: -250.740781 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -65.189 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -750.159006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.159006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.085922 (E_RNA) where: Base-Base interactions energy: -524.448 where: short stacking energy: -208.784 Base-Backbone interact. energy: -1.111 local terms energy: -228.526922 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -668.328941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.328941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.264352 (E_RNA) where: Base-Base interactions energy: -442.671 where: short stacking energy: -175.878 Base-Backbone interact. energy: -2.828 local terms energy: -228.765765 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -571.735552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.735552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.721671 (E_RNA) where: Base-Base interactions energy: -380.116 where: short stacking energy: -160.078 Base-Backbone interact. energy: -1.285 local terms energy: -205.320938 where: bonds (distance) C4'-P energy: -53.826 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 14.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1040.214638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.214638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.760003 (E_RNA) where: Base-Base interactions energy: -725.234 where: short stacking energy: -304.636 Base-Backbone interact. energy: -0.071 local terms energy: -315.455223 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -67.692 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -92.449 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1036.450207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.450207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.733178 (E_RNA) where: Base-Base interactions energy: -746.390 where: short stacking energy: -313.240 Base-Backbone interact. energy: -0.898 local terms energy: -289.444744 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -80.533 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -971.329470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.329470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.899654 (E_RNA) where: Base-Base interactions energy: -686.814 where: short stacking energy: -295.383 Base-Backbone interact. energy: -0.041 local terms energy: -286.044003 where: bonds (distance) C4'-P energy: -55.594 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -62.083 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -80.881 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -926.378053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.378053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.035923 (E_RNA) where: Base-Base interactions energy: -672.949 where: short stacking energy: -268.231 Base-Backbone interact. energy: -1.015 local terms energy: -255.072032 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -58.519 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -62.896 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -920.409924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.409924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.058959 (E_RNA) where: Base-Base interactions energy: -665.265 where: short stacking energy: -272.350 Base-Backbone interact. energy: -1.093 local terms energy: -256.701107 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -78.323 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -908.048947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.048947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.895968 (E_RNA) where: Base-Base interactions energy: -647.462 where: short stacking energy: -269.691 Base-Backbone interact. energy: -1.843 local terms energy: -267.591202 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -74.694 Dist. restrs. and SS energy: 8.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -862.920341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.920341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.319836 (E_RNA) where: Base-Base interactions energy: -622.539 where: short stacking energy: -242.653 Base-Backbone interact. energy: 2.975 local terms energy: -243.756236 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -62.013 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -774.406473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.406473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.077743 (E_RNA) where: Base-Base interactions energy: -533.266 where: short stacking energy: -236.602 Base-Backbone interact. energy: 0.940 local terms energy: -247.751738 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -59.434 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -63.512 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -694.329082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.329082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.695007 (E_RNA) where: Base-Base interactions energy: -481.655 where: short stacking energy: -183.075 Base-Backbone interact. energy: 1.609 local terms energy: -219.649125 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -53.014 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -592.276443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.276443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.399669 (E_RNA) where: Base-Base interactions energy: -404.887 where: short stacking energy: -164.230 Base-Backbone interact. energy: 0.348 local terms energy: -195.860341 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1032.958272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.958272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.336557 (E_RNA) where: Base-Base interactions energy: -738.695 where: short stacking energy: -317.298 Base-Backbone interact. energy: -1.664 local terms energy: -292.977602 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -63.529 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -89.199 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1026.392272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.392272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.743766 (E_RNA) where: Base-Base interactions energy: -723.169 where: short stacking energy: -303.648 Base-Backbone interact. energy: -0.302 local terms energy: -303.272437 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -57.272 flat angles C4'-P-C4' energy: -62.697 flat angles P-C4'-P energy: -48.181 tors. eta vs tors. theta energy: -85.302 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -965.204417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.204417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.663152 (E_RNA) where: Base-Base interactions energy: -667.492 where: short stacking energy: -263.843 Base-Backbone interact. energy: -0.720 local terms energy: -298.451493 where: bonds (distance) C4'-P energy: -56.031 bonds (distance) P-C4' energy: -60.118 flat angles C4'-P-C4' energy: -66.835 flat angles P-C4'-P energy: -42.944 tors. eta vs tors. theta energy: -72.524 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -938.627381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.627381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.711429 (E_RNA) where: Base-Base interactions energy: -664.690 where: short stacking energy: -271.413 Base-Backbone interact. energy: -0.538 local terms energy: -275.484220 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -59.364 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -76.236 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -924.062781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.062781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.368204 (E_RNA) where: Base-Base interactions energy: -665.104 where: short stacking energy: -272.097 Base-Backbone interact. energy: 2.162 local terms energy: -263.427013 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -75.665 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -903.284314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.284314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.487203 (E_RNA) where: Base-Base interactions energy: -640.827 where: short stacking energy: -264.529 Base-Backbone interact. energy: -1.563 local terms energy: -265.096658 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -75.504 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -914.623666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.623666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.420566 (E_RNA) where: Base-Base interactions energy: -656.855 where: short stacking energy: -280.128 Base-Backbone interact. energy: 1.970 local terms energy: -260.535376 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -63.317 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -69.985 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -763.686670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.686670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.984971 (E_RNA) where: Base-Base interactions energy: -539.204 where: short stacking energy: -225.787 Base-Backbone interact. energy: -0.177 local terms energy: -231.604358 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -59.744 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -763.410250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.410250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.098741 (E_RNA) where: Base-Base interactions energy: -528.882 where: short stacking energy: -189.251 Base-Backbone interact. energy: -1.160 local terms energy: -237.056370 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -55.650 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -607.063000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.063000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.918646 (E_RNA) where: Base-Base interactions energy: -415.790 where: short stacking energy: -156.238 Base-Backbone interact. energy: -1.738 local terms energy: -199.390039 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 9.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1025.193408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.193408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.678722 (E_RNA) where: Base-Base interactions energy: -733.314 where: short stacking energy: -310.852 Base-Backbone interact. energy: -1.011 local terms energy: -291.354696 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -56.924 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -43.558 tors. eta vs tors. theta energy: -85.869 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1032.871684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.871684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.111788 (E_RNA) where: Base-Base interactions energy: -728.882 where: short stacking energy: -311.472 Base-Backbone interact. energy: 0.864 local terms energy: -305.093391 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -55.004 flat angles C4'-P-C4' energy: -57.721 flat angles P-C4'-P energy: -44.657 tors. eta vs tors. theta energy: -97.013 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -969.938677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.938677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.273228 (E_RNA) where: Base-Base interactions energy: -681.711 where: short stacking energy: -281.684 Base-Backbone interact. energy: 2.058 local terms energy: -291.620489 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -55.317 flat angles C4'-P-C4' energy: -64.802 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -79.782 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -914.586631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.586631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.422139 (E_RNA) where: Base-Base interactions energy: -649.124 where: short stacking energy: -266.929 Base-Backbone interact. energy: -1.014 local terms energy: -269.283343 where: bonds (distance) C4'-P energy: -53.817 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -74.397 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -920.666144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.666144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.656487 (E_RNA) where: Base-Base interactions energy: -644.820 where: short stacking energy: -282.015 Base-Backbone interact. energy: 0.124 local terms energy: -277.961023 where: bonds (distance) C4'-P energy: -58.000 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -73.057 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -945.700365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.700365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.818590 (E_RNA) where: Base-Base interactions energy: -665.444 where: short stacking energy: -276.598 Base-Backbone interact. energy: -0.421 local terms energy: -280.953186 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -44.071 tors. eta vs tors. theta energy: -80.963 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -896.368032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.368032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.722262 (E_RNA) where: Base-Base interactions energy: -642.714 where: short stacking energy: -262.089 Base-Backbone interact. energy: -0.870 local terms energy: -253.137948 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -73.788 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -794.012820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.012820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.641654 (E_RNA) where: Base-Base interactions energy: -562.541 where: short stacking energy: -221.123 Base-Backbone interact. energy: 0.267 local terms energy: -237.366870 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -61.764 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -768.505574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.505574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.284509 (E_RNA) where: Base-Base interactions energy: -551.501 where: short stacking energy: -219.725 Base-Backbone interact. energy: 0.373 local terms energy: -224.157090 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 6.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -557.670354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.670354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.517216 (E_RNA) where: Base-Base interactions energy: -395.559 where: short stacking energy: -164.192 Base-Backbone interact. energy: 0.653 local terms energy: -177.611614 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 14.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1014.760587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.760587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.129921 (E_RNA) where: Base-Base interactions energy: -726.876 where: short stacking energy: -316.156 Base-Backbone interact. energy: 0.939 local terms energy: -289.193432 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -65.615 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -82.590 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1042.895062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.895062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.030958 (E_RNA) where: Base-Base interactions energy: -749.336 where: short stacking energy: -317.921 Base-Backbone interact. energy: -0.662 local terms energy: -293.033598 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -42.873 tors. eta vs tors. theta energy: -93.194 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -952.304804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.304804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.369515 (E_RNA) where: Base-Base interactions energy: -667.385 where: short stacking energy: -271.023 Base-Backbone interact. energy: -0.033 local terms energy: -285.951104 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -58.912 flat angles C4'-P-C4' energy: -64.921 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -68.430 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -924.999315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.999315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.209614 (E_RNA) where: Base-Base interactions energy: -657.305 where: short stacking energy: -258.832 Base-Backbone interact. energy: 0.498 local terms energy: -273.402212 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -43.069 tors. eta vs tors. theta energy: -69.835 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -972.111273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.111273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.718654 (E_RNA) where: Base-Base interactions energy: -659.920 where: short stacking energy: -268.295 Base-Backbone interact. energy: -0.327 local terms energy: -312.471333 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -58.673 flat angles C4'-P-C4' energy: -65.191 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -90.438 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -886.596009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.596009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.688963 (E_RNA) where: Base-Base interactions energy: -644.006 where: short stacking energy: -277.001 Base-Backbone interact. energy: 0.887 local terms energy: -245.569799 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -54.350 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -72.051 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -900.251523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.251523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.830131 (E_RNA) where: Base-Base interactions energy: -642.004 where: short stacking energy: -262.470 Base-Backbone interact. energy: -0.578 local terms energy: -258.247743 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -69.104 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -778.108949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.108949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.384912 (E_RNA) where: Base-Base interactions energy: -553.179 where: short stacking energy: -224.482 Base-Backbone interact. energy: -1.867 local terms energy: -228.339315 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -61.063 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -715.579132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.579132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.576566 (E_RNA) where: Base-Base interactions energy: -514.691 where: short stacking energy: -220.535 Base-Backbone interact. energy: -1.524 local terms energy: -208.361303 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 8.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -559.413424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.413424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.582296 (E_RNA) where: Base-Base interactions energy: -379.241 where: short stacking energy: -174.796 Base-Backbone interact. energy: 0.865 local terms energy: -197.206082 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 16.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1020.791333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.791333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.083290 (E_RNA) where: Base-Base interactions energy: -709.409 where: short stacking energy: -303.476 Base-Backbone interact. energy: -0.399 local terms energy: -311.275223 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -66.329 flat angles C4'-P-C4' energy: -70.579 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -78.845 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1047.495542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.495542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.404740 (E_RNA) where: Base-Base interactions energy: -742.813 where: short stacking energy: -321.549 Base-Backbone interact. energy: 0.553 local terms energy: -306.144340 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -67.943 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -90.569 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -992.770608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.770608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.689897 (E_RNA) where: Base-Base interactions energy: -698.215 where: short stacking energy: -284.042 Base-Backbone interact. energy: 1.253 local terms energy: -297.727363 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -66.913 flat angles C4'-P-C4' energy: -57.998 flat angles P-C4'-P energy: -44.598 tors. eta vs tors. theta energy: -81.816 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -989.036307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.036307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.037271 (E_RNA) where: Base-Base interactions energy: -729.465 where: short stacking energy: -294.897 Base-Backbone interact. energy: -0.130 local terms energy: -260.442056 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -62.906 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -79.249 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -871.415269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.415269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.397128 (E_RNA) where: Base-Base interactions energy: -609.948 where: short stacking energy: -244.164 Base-Backbone interact. energy: -0.114 local terms energy: -269.335088 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -53.277 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -72.082 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -907.466637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.466637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.609792 (E_RNA) where: Base-Base interactions energy: -652.261 where: short stacking energy: -273.220 Base-Backbone interact. energy: -1.342 local terms energy: -257.006736 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -70.291 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -891.159980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.159980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.340558 (E_RNA) where: Base-Base interactions energy: -632.969 where: short stacking energy: -257.450 Base-Backbone interact. energy: -0.793 local terms energy: -258.578870 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -58.271 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -76.983 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -703.788368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.788368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.330134 (E_RNA) where: Base-Base interactions energy: -486.446 where: short stacking energy: -199.936 Base-Backbone interact. energy: -0.214 local terms energy: -230.670247 where: bonds (distance) C4'-P energy: -54.025 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 13.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -744.101758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.101758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.731133 (E_RNA) where: Base-Base interactions energy: -524.346 where: short stacking energy: -208.873 Base-Backbone interact. energy: -1.668 local terms energy: -221.717187 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -550.840715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.840715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.516186 (E_RNA) where: Base-Base interactions energy: -376.529 where: short stacking energy: -166.070 Base-Backbone interact. energy: -1.282 local terms energy: -189.704601 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -27.936 Dist. restrs. and SS energy: 16.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1072.612487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.612487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.963884 (E_RNA) where: Base-Base interactions energy: -747.477 where: short stacking energy: -326.210 Base-Backbone interact. energy: -0.753 local terms energy: -324.733675 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -56.480 flat angles C4'-P-C4' energy: -70.297 flat angles P-C4'-P energy: -53.669 tors. eta vs tors. theta energy: -97.414 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1009.038370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.038370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.240102 (E_RNA) where: Base-Base interactions energy: -699.955 where: short stacking energy: -305.248 Base-Backbone interact. energy: -0.825 local terms energy: -308.460834 where: bonds (distance) C4'-P energy: -55.477 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -67.339 flat angles P-C4'-P energy: -46.997 tors. eta vs tors. theta energy: -83.968 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -993.187241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.187241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.151590 (E_RNA) where: Base-Base interactions energy: -687.839 where: short stacking energy: -281.852 Base-Backbone interact. energy: -0.527 local terms energy: -305.785825 where: bonds (distance) C4'-P energy: -60.128 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -62.007 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -83.549 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -953.323522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.323522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.003445 (E_RNA) where: Base-Base interactions energy: -683.280 where: short stacking energy: -280.478 Base-Backbone interact. energy: -0.665 local terms energy: -271.057967 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -67.411 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -81.237 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -911.304317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.304317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.894867 (E_RNA) where: Base-Base interactions energy: -639.586 where: short stacking energy: -263.235 Base-Backbone interact. energy: -2.064 local terms energy: -276.244847 where: bonds (distance) C4'-P energy: -59.702 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -58.826 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -72.077 Dist. restrs. and SS energy: 6.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -860.794891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.794891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.678786 (E_RNA) where: Base-Base interactions energy: -603.980 where: short stacking energy: -242.849 Base-Backbone interact. energy: 1.062 local terms energy: -259.760529 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -908.899718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.899718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.999328 (E_RNA) where: Base-Base interactions energy: -651.851 where: short stacking energy: -275.046 Base-Backbone interact. energy: -0.248 local terms energy: -257.900391 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -48.877 tors. eta vs tors. theta energy: -81.058 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -707.025037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.025037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.852949 (E_RNA) where: Base-Base interactions energy: -479.166 where: short stacking energy: -209.450 Base-Backbone interact. energy: 0.167 local terms energy: -236.853865 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 8.828 (S_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: 38 Temperature: 1.300000 Total energy: -776.476940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.476940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.987098 (E_RNA) where: Base-Base interactions energy: -571.842 where: short stacking energy: -227.931 Base-Backbone interact. energy: -1.466 local terms energy: -210.679299 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -59.986 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -592.070305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.070305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.114753 (E_RNA) where: Base-Base interactions energy: -388.299 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.446 local terms energy: -214.370134 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 11.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1073.322328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.322328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.636015 (E_RNA) where: Base-Base interactions energy: -739.769 where: short stacking energy: -321.080 Base-Backbone interact. energy: -0.984 local terms energy: -332.882739 where: bonds (distance) C4'-P energy: -61.658 bonds (distance) P-C4' energy: -65.293 flat angles C4'-P-C4' energy: -64.829 flat angles P-C4'-P energy: -45.061 tors. eta vs tors. theta energy: -96.042 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1017.940986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.940986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.447800 (E_RNA) where: Base-Base interactions energy: -738.061 where: short stacking energy: -308.335 Base-Backbone interact. energy: -0.185 local terms energy: -280.202022 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -64.282 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -84.532 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -994.012220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.012220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.641051 (E_RNA) where: Base-Base interactions energy: -702.368 where: short stacking energy: -291.733 Base-Backbone interact. energy: -0.817 local terms energy: -291.456217 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -81.087 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -943.196645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.196645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.520237 (E_RNA) where: Base-Base interactions energy: -663.441 where: short stacking energy: -259.539 Base-Backbone interact. energy: -1.129 local terms energy: -280.950108 where: bonds (distance) C4'-P energy: -55.925 bonds (distance) P-C4' energy: -59.189 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -75.738 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -943.909203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.909203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.414356 (E_RNA) where: Base-Base interactions energy: -667.131 where: short stacking energy: -280.926 Base-Backbone interact. energy: -0.836 local terms energy: -276.447950 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -81.826 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -912.847169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.847169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.898612 (E_RNA) where: Base-Base interactions energy: -647.140 where: short stacking energy: -247.274 Base-Backbone interact. energy: -1.219 local terms energy: -266.539269 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -70.301 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -840.221137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.221137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.111551 (E_RNA) where: Base-Base interactions energy: -577.557 where: short stacking energy: -224.900 Base-Backbone interact. energy: -0.642 local terms energy: -264.912615 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -67.717 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -853.344477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.344477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.227497 (E_RNA) where: Base-Base interactions energy: -601.249 where: short stacking energy: -239.297 Base-Backbone interact. energy: 2.578 local terms energy: -258.557042 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -65.352 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -700.861632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.861632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.313895 (E_RNA) where: Base-Base interactions energy: -484.511 where: short stacking energy: -194.811 Base-Backbone interact. energy: -0.613 local terms energy: -223.190305 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -53.654 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -635.912454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.912454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.817077 (E_RNA) where: Base-Base interactions energy: -427.461 where: short stacking energy: -184.926 Base-Backbone interact. energy: 0.050 local terms energy: -216.405286 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1055.914546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.914546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.208147 (E_RNA) where: Base-Base interactions energy: -742.890 where: short stacking energy: -313.991 Base-Backbone interact. energy: -0.690 local terms energy: -312.627719 where: bonds (distance) C4'-P energy: -54.391 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -63.337 flat angles P-C4'-P energy: -50.469 tors. eta vs tors. theta energy: -89.778 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1018.868470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.868470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.538961 (E_RNA) where: Base-Base interactions energy: -713.477 where: short stacking energy: -295.333 Base-Backbone interact. energy: -0.332 local terms energy: -305.730146 where: bonds (distance) C4'-P energy: -60.749 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -47.513 tors. eta vs tors. theta energy: -88.867 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -993.167789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.167789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.677431 (E_RNA) where: Base-Base interactions energy: -701.637 where: short stacking energy: -279.162 Base-Backbone interact. energy: 2.482 local terms energy: -294.522654 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -60.177 flat angles C4'-P-C4' energy: -59.338 flat angles P-C4'-P energy: -43.306 tors. eta vs tors. theta energy: -81.795 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -936.571225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.571225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.619827 (E_RNA) where: Base-Base interactions energy: -655.920 where: short stacking energy: -254.757 Base-Backbone interact. energy: -1.589 local terms energy: -281.111337 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -61.707 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -72.617 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -929.096695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.096695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.197191 (E_RNA) where: Base-Base interactions energy: -645.688 where: short stacking energy: -271.502 Base-Backbone interact. energy: -0.315 local terms energy: -285.194081 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -62.242 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -80.147 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -900.430440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.430440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.049765 (E_RNA) where: Base-Base interactions energy: -638.651 where: short stacking energy: -272.865 Base-Backbone interact. energy: -0.304 local terms energy: -262.094043 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -69.251 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -901.030801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.030801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.701977 (E_RNA) where: Base-Base interactions energy: -645.592 where: short stacking energy: -277.008 Base-Backbone interact. energy: -0.824 local terms energy: -257.285094 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -79.875 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -813.575802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.575802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.637499 (E_RNA) where: Base-Base interactions energy: -564.429 where: short stacking energy: -240.397 Base-Backbone interact. energy: 1.502 local terms energy: -254.710597 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -65.169 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -666.508374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.508374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.565439 (E_RNA) where: Base-Base interactions energy: -442.155 where: short stacking energy: -193.567 Base-Backbone interact. energy: -0.407 local terms energy: -230.003758 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -675.815156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.815156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.998100 (E_RNA) where: Base-Base interactions energy: -471.352 where: short stacking energy: -209.685 Base-Backbone interact. energy: 5.171 local terms energy: -227.816796 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 18.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1074.270053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.270053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.427743 (E_RNA) where: Base-Base interactions energy: -750.888 where: short stacking energy: -310.527 Base-Backbone interact. energy: 1.347 local terms energy: -324.886583 where: bonds (distance) C4'-P energy: -61.061 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -61.580 flat angles P-C4'-P energy: -54.252 tors. eta vs tors. theta energy: -87.950 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1007.964699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.964699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.473067 (E_RNA) where: Base-Base interactions energy: -708.885 where: short stacking energy: -296.173 Base-Backbone interact. energy: -0.213 local terms energy: -300.375533 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -55.574 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -47.741 tors. eta vs tors. theta energy: -88.064 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -985.065789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.065789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.615287 (E_RNA) where: Base-Base interactions energy: -684.600 where: short stacking energy: -296.516 Base-Backbone interact. energy: -0.708 local terms energy: -300.306780 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -60.376 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -80.998 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -942.103476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.103476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.458712 (E_RNA) where: Base-Base interactions energy: -663.814 where: short stacking energy: -270.305 Base-Backbone interact. energy: 0.918 local terms energy: -280.562411 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -64.737 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -74.355 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -945.373914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.373914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.686836 (E_RNA) where: Base-Base interactions energy: -661.080 where: short stacking energy: -267.154 Base-Backbone interact. energy: -3.376 local terms energy: -283.230597 where: bonds (distance) C4'-P energy: -59.688 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -58.190 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -69.739 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -915.146996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.146996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.733448 (E_RNA) where: Base-Base interactions energy: -649.780 where: short stacking energy: -256.600 Base-Backbone interact. energy: -1.520 local terms energy: -264.433307 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -73.203 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -901.452613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.452613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.875302 (E_RNA) where: Base-Base interactions energy: -637.457 where: short stacking energy: -259.202 Base-Backbone interact. energy: -1.406 local terms energy: -265.011824 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -38.915 tors. eta vs tors. theta energy: -77.886 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -849.812254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.812254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.630522 (E_RNA) where: Base-Base interactions energy: -605.585 where: short stacking energy: -229.276 Base-Backbone interact. energy: -0.988 local terms energy: -251.056902 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -57.280 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -63.647 Dist. restrs. and SS energy: 7.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -631.820498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.820498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.506117 (E_RNA) where: Base-Base interactions energy: -417.600 where: short stacking energy: -178.005 Base-Backbone interact. energy: -0.238 local terms energy: -220.668586 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -58.487 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -662.033551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.033551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.624639 (E_RNA) where: Base-Base interactions energy: -472.490 where: short stacking energy: -180.549 Base-Backbone interact. energy: 2.198 local terms energy: -204.332389 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 12.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1051.642018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.642018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.988500 (E_RNA) where: Base-Base interactions energy: -748.310 where: short stacking energy: -303.837 Base-Backbone interact. energy: -0.397 local terms energy: -303.280958 where: bonds (distance) C4'-P energy: -61.024 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -84.081 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1018.947971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.947971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.898230 (E_RNA) where: Base-Base interactions energy: -710.791 where: short stacking energy: -282.326 Base-Backbone interact. energy: -0.515 local terms energy: -308.592421 where: bonds (distance) C4'-P energy: -61.761 bonds (distance) P-C4' energy: -56.033 flat angles C4'-P-C4' energy: -59.691 flat angles P-C4'-P energy: -50.826 tors. eta vs tors. theta energy: -80.281 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -985.454759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.454759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.275275 (E_RNA) where: Base-Base interactions energy: -692.635 where: short stacking energy: -284.192 Base-Backbone interact. energy: 0.599 local terms energy: -296.239154 where: bonds (distance) C4'-P energy: -57.611 bonds (distance) P-C4' energy: -61.915 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -81.158 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -967.802307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.802307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.645576 (E_RNA) where: Base-Base interactions energy: -686.229 where: short stacking energy: -292.360 Base-Backbone interact. energy: -1.185 local terms energy: -281.231734 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -62.066 flat angles P-C4'-P energy: -45.378 tors. eta vs tors. theta energy: -85.130 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -920.524691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.524691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.117050 (E_RNA) where: Base-Base interactions energy: -649.401 where: short stacking energy: -255.118 Base-Backbone interact. energy: -1.763 local terms energy: -271.952574 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -71.096 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -938.571143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.571143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.213841 (E_RNA) where: Base-Base interactions energy: -669.814 where: short stacking energy: -272.705 Base-Backbone interact. energy: 1.030 local terms energy: -270.430080 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -78.937 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -837.956106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.956106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.564107 (E_RNA) where: Base-Base interactions energy: -582.073 where: short stacking energy: -247.381 Base-Backbone interact. energy: -0.481 local terms energy: -261.009991 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -59.937 flat angles P-C4'-P energy: -46.739 tors. eta vs tors. theta energy: -63.761 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -879.233662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.233662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.612054 (E_RNA) where: Base-Base interactions energy: -612.658 where: short stacking energy: -255.188 Base-Backbone interact. energy: -2.454 local terms energy: -266.499581 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -75.491 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -661.000229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.000229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.535183 (E_RNA) where: Base-Base interactions energy: -467.947 where: short stacking energy: -181.493 Base-Backbone interact. energy: 0.909 local terms energy: -203.497532 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 9.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -626.005591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.005591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.514610 (E_RNA) where: Base-Base interactions energy: -429.648 where: short stacking energy: -175.982 Base-Backbone interact. energy: -1.528 local terms energy: -201.338276 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1057.842619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.842619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.984407 (E_RNA) where: Base-Base interactions energy: -744.222 where: short stacking energy: -312.225 Base-Backbone interact. energy: -0.488 local terms energy: -313.273951 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -49.890 tors. eta vs tors. theta energy: -93.031 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1035.229408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.229408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.812001 (E_RNA) where: Base-Base interactions energy: -734.053 where: short stacking energy: -309.772 Base-Backbone interact. energy: -0.882 local terms energy: -300.877447 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -67.758 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -83.222 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -995.122018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.122018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.515885 (E_RNA) where: Base-Base interactions energy: -696.758 where: short stacking energy: -293.429 Base-Backbone interact. energy: 0.820 local terms energy: -299.578226 where: bonds (distance) C4'-P energy: -62.265 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -59.564 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -84.522 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -976.920517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.920517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.322597 (E_RNA) where: Base-Base interactions energy: -687.253 where: short stacking energy: -300.603 Base-Backbone interact. energy: -0.893 local terms energy: -292.177032 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -61.328 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -85.465 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -918.384857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.384857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.572516 (E_RNA) where: Base-Base interactions energy: -651.402 where: short stacking energy: -254.015 Base-Backbone interact. energy: 0.426 local terms energy: -269.596612 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -59.718 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -69.699 Dist. restrs. and SS energy: 2.188 (S_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: 43 Temperature: 1.150000 Total energy: -949.342384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.342384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.170100 (E_RNA) where: Base-Base interactions energy: -662.610 where: short stacking energy: -272.875 Base-Backbone interact. energy: -0.097 local terms energy: -287.463541 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -69.696 flat angles P-C4'-P energy: -43.315 tors. eta vs tors. theta energy: -83.301 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -847.396897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.396897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.702385 (E_RNA) where: Base-Base interactions energy: -614.673 where: short stacking energy: -239.790 Base-Backbone interact. energy: 0.946 local terms energy: -237.975246 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -62.342 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -865.587388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.587388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.040331 (E_RNA) where: Base-Base interactions energy: -617.131 where: short stacking energy: -255.324 Base-Backbone interact. energy: -0.358 local terms energy: -252.550803 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -54.034 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -70.797 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -662.274761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.274761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.843138 (E_RNA) where: Base-Base interactions energy: -474.622 where: short stacking energy: -193.365 Base-Backbone interact. energy: 3.052 local terms energy: -198.273929 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 7.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -632.528415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.528415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.095825 (E_RNA) where: Base-Base interactions energy: -446.768 where: short stacking energy: -191.423 Base-Backbone interact. energy: -1.097 local terms energy: -190.231361 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1039.698161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.698161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.052809 (E_RNA) where: Base-Base interactions energy: -716.090 where: short stacking energy: -312.281 Base-Backbone interact. energy: -1.034 local terms energy: -322.928124 where: bonds (distance) C4'-P energy: -59.953 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -67.027 flat angles P-C4'-P energy: -46.678 tors. eta vs tors. theta energy: -90.101 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1047.630323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.630323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.791603 (E_RNA) where: Base-Base interactions energy: -745.056 where: short stacking energy: -303.674 Base-Backbone interact. energy: -0.909 local terms energy: -302.826588 where: bonds (distance) C4'-P energy: -56.834 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -62.267 flat angles P-C4'-P energy: -43.976 tors. eta vs tors. theta energy: -86.993 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1013.064876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.064876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.554139 (E_RNA) where: Base-Base interactions energy: -721.695 where: short stacking energy: -292.980 Base-Backbone interact. energy: -1.875 local terms energy: -289.984115 where: bonds (distance) C4'-P energy: -51.815 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -61.327 flat angles P-C4'-P energy: -45.396 tors. eta vs tors. theta energy: -78.343 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -969.122378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.122378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.836852 (E_RNA) where: Base-Base interactions energy: -694.008 where: short stacking energy: -273.281 Base-Backbone interact. energy: -0.288 local terms energy: -275.541270 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -60.914 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -79.042 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -957.962666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.962666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.297106 (E_RNA) where: Base-Base interactions energy: -674.446 where: short stacking energy: -286.298 Base-Backbone interact. energy: -0.863 local terms energy: -282.988720 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -61.655 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -83.527 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -897.812209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.812209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.905921 (E_RNA) where: Base-Base interactions energy: -636.042 where: short stacking energy: -260.149 Base-Backbone interact. energy: -0.555 local terms energy: -263.308512 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -77.497 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -876.371467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.371467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.409494 (E_RNA) where: Base-Base interactions energy: -638.472 where: short stacking energy: -254.606 Base-Backbone interact. energy: -0.380 local terms energy: -238.557031 where: bonds (distance) C4'-P energy: -57.230 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -66.289 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -839.836153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.836153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.993118 (E_RNA) where: Base-Base interactions energy: -595.917 where: short stacking energy: -251.313 Base-Backbone interact. energy: 0.239 local terms energy: -246.314537 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -62.831 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -687.436163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.436163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.300874 (E_RNA) where: Base-Base interactions energy: -485.977 where: short stacking energy: -212.729 Base-Backbone interact. energy: -1.993 local terms energy: -203.330527 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -54.524 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -650.269665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.269665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.624533 (E_RNA) where: Base-Base interactions energy: -464.025 where: short stacking energy: -197.053 Base-Backbone interact. energy: -0.875 local terms energy: -193.724115 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 8.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1042.024359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.024359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.225423 (E_RNA) where: Base-Base interactions energy: -723.382 where: short stacking energy: -299.199 Base-Backbone interact. energy: -0.272 local terms energy: -318.571539 where: bonds (distance) C4'-P energy: -61.055 bonds (distance) P-C4' energy: -62.199 flat angles C4'-P-C4' energy: -68.235 flat angles P-C4'-P energy: -45.721 tors. eta vs tors. theta energy: -81.362 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1053.774704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.774704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.465248 (E_RNA) where: Base-Base interactions energy: -752.103 where: short stacking energy: -306.130 Base-Backbone interact. energy: 0.053 local terms energy: -303.415975 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -60.297 flat angles C4'-P-C4' energy: -62.874 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -88.069 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1015.334691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.334691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.972522 (E_RNA) where: Base-Base interactions energy: -723.435 where: short stacking energy: -292.796 Base-Backbone interact. energy: 0.681 local terms energy: -293.218475 where: bonds (distance) C4'-P energy: -56.755 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -60.473 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -82.421 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -975.423951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.423951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.579813 (E_RNA) where: Base-Base interactions energy: -696.968 where: short stacking energy: -284.794 Base-Backbone interact. energy: 0.130 local terms energy: -278.741627 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -87.623 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -934.755835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.755835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.624240 (E_RNA) where: Base-Base interactions energy: -672.897 where: short stacking energy: -282.231 Base-Backbone interact. energy: -0.152 local terms energy: -262.575760 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -58.347 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -73.769 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -898.300899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.300899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.525172 (E_RNA) where: Base-Base interactions energy: -647.273 where: short stacking energy: -282.092 Base-Backbone interact. energy: 0.337 local terms energy: -252.589559 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -78.189 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -898.350387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.350387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.682331 (E_RNA) where: Base-Base interactions energy: -638.531 where: short stacking energy: -271.997 Base-Backbone interact. energy: 0.620 local terms energy: -262.770946 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -78.287 Dist. restrs. and SS energy: 2.332 (S_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: 45 Temperature: 1.250000 Total energy: -844.753046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.753046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.755252 (E_RNA) where: Base-Base interactions energy: -603.551 where: short stacking energy: -233.853 Base-Backbone interact. energy: -1.224 local terms energy: -243.980259 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -54.450 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -59.795 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -692.964056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.964056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.570386 (E_RNA) where: Base-Base interactions energy: -480.493 where: short stacking energy: -181.398 Base-Backbone interact. energy: 0.034 local terms energy: -217.111882 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -53.061 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -640.927450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.927450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.303191 (E_RNA) where: Base-Base interactions energy: -462.592 where: short stacking energy: -165.768 Base-Backbone interact. energy: -1.805 local terms energy: -186.906892 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 10.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1055.307826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.307826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.251196 (E_RNA) where: Base-Base interactions energy: -747.439 where: short stacking energy: -312.260 Base-Backbone interact. energy: -0.401 local terms energy: -308.411086 where: bonds (distance) C4'-P energy: -56.514 bonds (distance) P-C4' energy: -59.974 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -89.082 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1037.826885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.826885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.534077 (E_RNA) where: Base-Base interactions energy: -744.270 where: short stacking energy: -293.619 Base-Backbone interact. energy: -0.226 local terms energy: -294.037990 where: bonds (distance) C4'-P energy: -54.285 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -42.647 tors. eta vs tors. theta energy: -86.465 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -996.915473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.915473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.131840 (E_RNA) where: Base-Base interactions energy: -704.433 where: short stacking energy: -287.334 Base-Backbone interact. energy: -1.641 local terms energy: -293.058122 where: bonds (distance) C4'-P energy: -53.757 bonds (distance) P-C4' energy: -58.854 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -44.965 tors. eta vs tors. theta energy: -81.128 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -974.590453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.590453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.096984 (E_RNA) where: Base-Base interactions energy: -697.293 where: short stacking energy: -289.767 Base-Backbone interact. energy: -0.443 local terms energy: -277.361283 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -61.196 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -83.539 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -963.439818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.439818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.682407 (E_RNA) where: Base-Base interactions energy: -670.656 where: short stacking energy: -287.229 Base-Backbone interact. energy: -1.320 local terms energy: -293.705671 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -61.492 flat angles C4'-P-C4' energy: -61.656 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -80.373 Dist. restrs. and SS energy: 2.243 (S_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: 46 Temperature: 1.150000 Total energy: -923.373960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.373960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.580380 (E_RNA) where: Base-Base interactions energy: -646.899 where: short stacking energy: -270.831 Base-Backbone interact. energy: 1.859 local terms energy: -280.540407 where: bonds (distance) C4'-P energy: -62.804 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -59.357 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -74.196 Dist. restrs. and SS energy: 2.206 (S_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: 46 Temperature: 1.200000 Total energy: -856.202536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.202536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.968208 (E_RNA) where: Base-Base interactions energy: -588.640 where: short stacking energy: -239.167 Base-Backbone interact. energy: 2.456 local terms energy: -272.784466 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -56.842 flat angles C4'-P-C4' energy: -61.985 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -71.058 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -876.733060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.733060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.597474 (E_RNA) where: Base-Base interactions energy: -631.645 where: short stacking energy: -253.432 Base-Backbone interact. energy: 0.363 local terms energy: -247.315214 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -75.777 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -710.828143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.828143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.718698 (E_RNA) where: Base-Base interactions energy: -501.173 where: short stacking energy: -194.326 Base-Backbone interact. energy: 1.283 local terms energy: -212.828300 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -629.679763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.679763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.096060 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -178.670 Base-Backbone interact. energy: -1.150 local terms energy: -203.847438 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 10.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1052.209744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.209744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.389738 (E_RNA) where: Base-Base interactions energy: -752.607 where: short stacking energy: -313.327 Base-Backbone interact. energy: -0.565 local terms energy: -299.218596 where: bonds (distance) C4'-P energy: -52.413 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -60.914 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -91.724 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1036.712811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.712811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.818429 (E_RNA) where: Base-Base interactions energy: -725.498 where: short stacking energy: -301.213 Base-Backbone interact. energy: -0.788 local terms energy: -311.532752 where: bonds (distance) C4'-P energy: -54.665 bonds (distance) P-C4' energy: -59.555 flat angles C4'-P-C4' energy: -69.824 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -86.634 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -994.694644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.694644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.484952 (E_RNA) where: Base-Base interactions energy: -700.130 where: short stacking energy: -276.211 Base-Backbone interact. energy: 3.040 local terms energy: -298.394914 where: bonds (distance) C4'-P energy: -63.739 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -63.772 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -78.986 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -967.716288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.716288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.997761 (E_RNA) where: Base-Base interactions energy: -694.836 where: short stacking energy: -274.716 Base-Backbone interact. energy: -0.943 local terms energy: -272.219651 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -55.925 flat angles C4'-P-C4' energy: -67.187 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -79.125 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -965.550529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.550529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.400515 (E_RNA) where: Base-Base interactions energy: -677.260 where: short stacking energy: -304.455 Base-Backbone interact. energy: -0.555 local terms energy: -289.585767 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -63.343 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -88.395 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -908.964883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.964883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.550654 (E_RNA) where: Base-Base interactions energy: -656.649 where: short stacking energy: -277.085 Base-Backbone interact. energy: -0.197 local terms energy: -253.704686 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -83.559 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -852.707691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.707691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.043212 (E_RNA) where: Base-Base interactions energy: -615.107 where: short stacking energy: -243.627 Base-Backbone interact. energy: 0.649 local terms energy: -242.585558 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -65.966 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -872.358789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.358789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.122232 (E_RNA) where: Base-Base interactions energy: -621.575 where: short stacking energy: -272.148 Base-Backbone interact. energy: -1.861 local terms energy: -252.685888 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -72.565 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -685.601305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.601305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.506249 (E_RNA) where: Base-Base interactions energy: -485.479 where: short stacking energy: -180.251 Base-Backbone interact. energy: -1.411 local terms energy: -200.616229 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -626.795638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.795638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.595731 (E_RNA) where: Base-Base interactions energy: -442.019 where: short stacking energy: -173.896 Base-Backbone interact. energy: -1.532 local terms energy: -189.045517 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1056.041153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.041153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.893061 (E_RNA) where: Base-Base interactions energy: -753.781 where: short stacking energy: -311.811 Base-Backbone interact. energy: -0.990 local terms energy: -302.122171 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -57.552 flat angles C4'-P-C4' energy: -61.031 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -89.289 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1031.963093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.963093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.037962 (E_RNA) where: Base-Base interactions energy: -712.283 where: short stacking energy: -317.637 Base-Backbone interact. energy: -0.735 local terms energy: -320.019529 where: bonds (distance) C4'-P energy: -59.583 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -71.334 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -92.163 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -996.084516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.084516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.747549 (E_RNA) where: Base-Base interactions energy: -713.881 where: short stacking energy: -288.755 Base-Backbone interact. energy: -1.481 local terms energy: -281.385334 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -55.765 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -82.334 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -978.741640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.741640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.233743 (E_RNA) where: Base-Base interactions energy: -705.836 where: short stacking energy: -286.621 Base-Backbone interact. energy: 3.419 local terms energy: -276.816868 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -60.919 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -73.365 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -960.150110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.150110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.144074 (E_RNA) where: Base-Base interactions energy: -671.042 where: short stacking energy: -284.260 Base-Backbone interact. energy: -1.071 local terms energy: -290.031408 where: bonds (distance) C4'-P energy: -58.183 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -61.237 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -80.326 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -901.770648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.770648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.813879 (E_RNA) where: Base-Base interactions energy: -639.128 where: short stacking energy: -263.026 Base-Backbone interact. energy: -2.165 local terms energy: -263.520286 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -58.096 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -83.279 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -866.159358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.159358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.331208 (E_RNA) where: Base-Base interactions energy: -608.906 where: short stacking energy: -230.669 Base-Backbone interact. energy: 1.820 local terms energy: -263.244578 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -74.233 Dist. restrs. and SS energy: 4.172 (S_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: 48 Temperature: 1.250000 Total energy: -872.932115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.932115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.715752 (E_RNA) where: Base-Base interactions energy: -617.834 where: short stacking energy: -246.794 Base-Backbone interact. energy: -0.698 local terms energy: -257.183401 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -76.593 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -713.188840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.188840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.317153 (E_RNA) where: Base-Base interactions energy: -513.753 where: short stacking energy: -223.561 Base-Backbone interact. energy: 1.730 local terms energy: -211.293612 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 10.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -614.597514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.597514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.616711 (E_RNA) where: Base-Base interactions energy: -424.022 where: short stacking energy: -180.489 Base-Backbone interact. energy: -0.777 local terms energy: -205.817832 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 16.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1062.881520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.881520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.912084 (E_RNA) where: Base-Base interactions energy: -740.073 where: short stacking energy: -311.523 Base-Backbone interact. energy: -0.136 local terms energy: -323.702941 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -64.802 flat angles C4'-P-C4' energy: -65.008 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -96.075 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1051.554292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.554292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.959392 (E_RNA) where: Base-Base interactions energy: -738.058 where: short stacking energy: -308.140 Base-Backbone interact. energy: -0.791 local terms energy: -313.110431 where: bonds (distance) C4'-P energy: -58.010 bonds (distance) P-C4' energy: -59.695 flat angles C4'-P-C4' energy: -63.895 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -90.538 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -986.085477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.085477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.418227 (E_RNA) where: Base-Base interactions energy: -689.321 where: short stacking energy: -280.242 Base-Backbone interact. energy: -0.161 local terms energy: -296.935734 where: bonds (distance) C4'-P energy: -57.333 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -62.196 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -81.279 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -997.348528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.348528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.923490 (E_RNA) where: Base-Base interactions energy: -718.730 where: short stacking energy: -293.215 Base-Backbone interact. energy: 6.578 local terms energy: -286.770834 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -62.596 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -81.780 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -965.535679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.535679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.403116 (E_RNA) where: Base-Base interactions energy: -701.145 where: short stacking energy: -286.888 Base-Backbone interact. energy: 3.550 local terms energy: -268.807691 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -80.748 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -906.243661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.243661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.281698 (E_RNA) where: Base-Base interactions energy: -649.687 where: short stacking energy: -267.390 Base-Backbone interact. energy: -1.953 local terms energy: -257.641543 where: bonds (distance) C4'-P energy: -56.727 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -71.347 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -847.771013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.771013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.241108 (E_RNA) where: Base-Base interactions energy: -618.137 where: short stacking energy: -251.933 Base-Backbone interact. energy: 0.694 local terms energy: -233.798155 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -56.194 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -63.152 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -870.202357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.202357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.628913 (E_RNA) where: Base-Base interactions energy: -618.693 where: short stacking energy: -254.426 Base-Backbone interact. energy: -0.781 local terms energy: -255.154946 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -72.115 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -760.367796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.367796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.065077 (E_RNA) where: Base-Base interactions energy: -531.170 where: short stacking energy: -222.680 Base-Backbone interact. energy: -1.370 local terms energy: -232.525060 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -621.926928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.926928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.765011 (E_RNA) where: Base-Base interactions energy: -422.540 where: short stacking energy: -199.425 Base-Backbone interact. energy: -0.684 local terms energy: -219.540877 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 20.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1072.503882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.503882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.277646 (E_RNA) where: Base-Base interactions energy: -766.716 where: short stacking energy: -323.684 Base-Backbone interact. energy: 1.367 local terms energy: -307.929365 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -63.750 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -95.119 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1027.950385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.950385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.429698 (E_RNA) where: Base-Base interactions energy: -708.476 where: short stacking energy: -291.436 Base-Backbone interact. energy: -1.666 local terms energy: -319.287360 where: bonds (distance) C4'-P energy: -57.600 bonds (distance) P-C4' energy: -60.993 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -47.089 tors. eta vs tors. theta energy: -92.731 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1004.619189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.619189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.894600 (E_RNA) where: Base-Base interactions energy: -709.128 where: short stacking energy: -291.632 Base-Backbone interact. energy: -1.238 local terms energy: -294.529000 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -63.710 flat angles C4'-P-C4' energy: -67.160 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -79.949 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -990.938283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.938283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.623804 (E_RNA) where: Base-Base interactions energy: -725.492 where: short stacking energy: -283.119 Base-Backbone interact. energy: -0.390 local terms energy: -265.741831 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -79.631 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -941.055849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.055849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.211012 (E_RNA) where: Base-Base interactions energy: -670.783 where: short stacking energy: -275.043 Base-Backbone interact. energy: -0.596 local terms energy: -270.831727 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -53.351 flat angles C4'-P-C4' energy: -60.275 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -76.855 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -901.370605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.370605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.782512 (E_RNA) where: Base-Base interactions energy: -638.483 where: short stacking energy: -266.474 Base-Backbone interact. energy: 3.358 local terms energy: -268.657521 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -55.902 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -77.898 Dist. restrs. and SS energy: 2.412 (S_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: 50 Temperature: 1.200000 Total energy: -863.734402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.734402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.808392 (E_RNA) where: Base-Base interactions energy: -615.354 where: short stacking energy: -238.408 Base-Backbone interact. energy: 3.174 local terms energy: -254.628617 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -66.869 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -857.135425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.135425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.681005 (E_RNA) where: Base-Base interactions energy: -632.782 where: short stacking energy: -259.236 Base-Backbone interact. energy: -0.466 local terms energy: -225.433252 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -68.226 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -763.822318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.822318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.643150 (E_RNA) where: Base-Base interactions energy: -542.714 where: short stacking energy: -202.905 Base-Backbone interact. energy: -0.117 local terms energy: -221.811775 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -55.675 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -593.013547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.013547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.817612 (E_RNA) where: Base-Base interactions energy: -389.127 where: short stacking energy: -147.946 Base-Backbone interact. energy: -1.093 local terms energy: -214.598152 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 11.804 (S_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: 51 Temperature: 0.900000 Total energy: -1054.979848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.979848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.679581 (E_RNA) where: Base-Base interactions energy: -749.828 where: short stacking energy: -317.591 Base-Backbone interact. energy: -0.385 local terms energy: -305.467058 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -56.404 flat angles C4'-P-C4' energy: -66.036 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -91.099 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1038.203003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.203003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.574566 (E_RNA) where: Base-Base interactions energy: -736.758 where: short stacking energy: -321.915 Base-Backbone interact. energy: -0.865 local terms energy: -300.951483 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -62.441 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -95.269 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -971.947876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.947876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.412814 (E_RNA) where: Base-Base interactions energy: -699.539 where: short stacking energy: -290.578 Base-Backbone interact. energy: -0.412 local terms energy: -272.461078 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -80.465 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -974.644897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.644897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.978488 (E_RNA) where: Base-Base interactions energy: -703.687 where: short stacking energy: -285.283 Base-Backbone interact. energy: -0.650 local terms energy: -271.641700 where: bonds (distance) C4'-P energy: -58.679 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -75.345 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -963.384647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.384647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.934442 (E_RNA) where: Base-Base interactions energy: -682.873 where: short stacking energy: -277.467 Base-Backbone interact. energy: -1.046 local terms energy: -281.015156 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -65.044 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -74.266 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -925.415434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.415434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.227883 (E_RNA) where: Base-Base interactions energy: -667.495 where: short stacking energy: -262.261 Base-Backbone interact. energy: 0.523 local terms energy: -260.255901 where: bonds (distance) C4'-P energy: -56.347 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -75.342 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -868.507535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.507535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.344533 (E_RNA) where: Base-Base interactions energy: -606.671 where: short stacking energy: -252.190 Base-Backbone interact. energy: 0.492 local terms energy: -268.165447 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -71.362 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -768.598225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.598225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.074148 (E_RNA) where: Base-Base interactions energy: -525.048 where: short stacking energy: -208.067 Base-Backbone interact. energy: -2.524 local terms energy: -242.502757 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -59.505 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -801.261344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.261344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.443361 (E_RNA) where: Base-Base interactions energy: -574.715 where: short stacking energy: -223.895 Base-Backbone interact. energy: -0.102 local terms energy: -235.625965 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -55.983 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -565.832099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.832099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.486207 (E_RNA) where: Base-Base interactions energy: -391.396 where: short stacking energy: -169.806 Base-Backbone interact. energy: 3.332 local terms energy: -198.422261 where: bonds (distance) C4'-P energy: -52.511 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 20.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1065.946026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.946026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.844982 (E_RNA) where: Base-Base interactions energy: -750.684 where: short stacking energy: -316.556 Base-Backbone interact. energy: -0.762 local terms energy: -315.399262 where: bonds (distance) C4'-P energy: -60.313 bonds (distance) P-C4' energy: -60.606 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -96.462 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1045.271562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.271562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.501426 (E_RNA) where: Base-Base interactions energy: -730.110 where: short stacking energy: -295.733 Base-Backbone interact. energy: 0.314 local terms energy: -315.706040 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -57.446 flat angles C4'-P-C4' energy: -71.358 flat angles P-C4'-P energy: -45.912 tors. eta vs tors. theta energy: -91.439 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -980.084268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.084268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.369705 (E_RNA) where: Base-Base interactions energy: -697.776 where: short stacking energy: -297.077 Base-Backbone interact. energy: -0.339 local terms energy: -282.254237 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -81.995 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -962.272349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.272349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.617472 (E_RNA) where: Base-Base interactions energy: -684.012 where: short stacking energy: -273.677 Base-Backbone interact. energy: -0.279 local terms energy: -280.326438 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -79.493 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -964.676096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.676096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.824597 (E_RNA) where: Base-Base interactions energy: -694.572 where: short stacking energy: -278.890 Base-Backbone interact. energy: 2.092 local terms energy: -273.345314 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -81.680 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -937.588649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.588649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.446349 (E_RNA) where: Base-Base interactions energy: -664.685 where: short stacking energy: -278.149 Base-Backbone interact. energy: -0.004 local terms energy: -275.758144 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -62.315 flat angles C4'-P-C4' energy: -60.882 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -78.300 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -855.387919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.387919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.102327 (E_RNA) where: Base-Base interactions energy: -616.202 where: short stacking energy: -261.888 Base-Backbone interact. energy: -1.113 local terms energy: -240.787754 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -71.867 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -768.180364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.180364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.569042 (E_RNA) where: Base-Base interactions energy: -542.543 where: short stacking energy: -230.697 Base-Backbone interact. energy: -0.684 local terms energy: -229.341445 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: 4.389 (S_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: 52 Temperature: 1.300000 Total energy: -835.001126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.001126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.874514 (E_RNA) where: Base-Base interactions energy: -599.070 where: short stacking energy: -256.806 Base-Backbone interact. energy: -2.687 local terms energy: -238.117070 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -69.056 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -666.898352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.898352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.501843 (E_RNA) where: Base-Base interactions energy: -458.780 where: short stacking energy: -209.299 Base-Backbone interact. energy: -1.164 local terms energy: -224.557612 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 17.603 (S_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: 53 Temperature: 0.900000 Total energy: -1070.244608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.244608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.187689 (E_RNA) where: Base-Base interactions energy: -748.795 where: short stacking energy: -311.613 Base-Backbone interact. energy: -0.234 local terms energy: -323.158209 where: bonds (distance) C4'-P energy: -60.539 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -62.956 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -94.765 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1040.107913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.107913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.564308 (E_RNA) where: Base-Base interactions energy: -726.895 where: short stacking energy: -300.047 Base-Backbone interact. energy: 0.131 local terms energy: -313.800318 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -61.711 flat angles C4'-P-C4' energy: -64.380 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -90.703 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -989.707922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.707922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.982052 (E_RNA) where: Base-Base interactions energy: -706.325 where: short stacking energy: -283.029 Base-Backbone interact. energy: -0.841 local terms energy: -283.816470 where: bonds (distance) C4'-P energy: -57.121 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -58.921 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -84.620 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -955.719219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.719219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.846987 (E_RNA) where: Base-Base interactions energy: -681.006 where: short stacking energy: -287.928 Base-Backbone interact. energy: 5.977 local terms energy: -281.818156 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -60.537 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -86.376 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -962.099540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.099540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.215619 (E_RNA) where: Base-Base interactions energy: -676.886 where: short stacking energy: -265.057 Base-Backbone interact. energy: 0.283 local terms energy: -289.612107 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -63.381 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -80.271 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -946.728544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.728544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.234748 (E_RNA) where: Base-Base interactions energy: -682.916 where: short stacking energy: -279.781 Base-Backbone interact. energy: 1.649 local terms energy: -265.967652 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -63.890 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -67.082 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -844.073798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.073798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.259566 (E_RNA) where: Base-Base interactions energy: -594.076 where: short stacking energy: -257.978 Base-Backbone interact. energy: -0.521 local terms energy: -255.662209 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -68.980 Dist. restrs. and SS energy: 6.186 (S_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: -824.175152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.175152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.875231 (E_RNA) where: Base-Base interactions energy: -591.705 where: short stacking energy: -240.028 Base-Backbone interact. energy: 0.333 local terms energy: -241.503973 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -63.194 Dist. restrs. and SS energy: 8.700 (S_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: 53 Temperature: 1.300000 Total energy: -761.198770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.198770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.999513 (E_RNA) where: Base-Base interactions energy: -536.652 where: short stacking energy: -222.520 Base-Backbone interact. energy: -0.631 local terms energy: -224.716961 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -585.024813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.024813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.403610 (E_RNA) where: Base-Base interactions energy: -416.668 where: short stacking energy: -179.881 Base-Backbone interact. energy: 4.143 local terms energy: -193.878662 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 21.379 (S_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: 54 Temperature: 0.900000 Total energy: -1071.685579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.685579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.777250 (E_RNA) where: Base-Base interactions energy: -761.833 where: short stacking energy: -314.542 Base-Backbone interact. energy: -1.064 local terms energy: -309.879907 where: bonds (distance) C4'-P energy: -55.071 bonds (distance) P-C4' energy: -53.428 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -46.787 tors. eta vs tors. theta energy: -97.708 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1028.817350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.817350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.294739 (E_RNA) where: Base-Base interactions energy: -721.407 where: short stacking energy: -300.756 Base-Backbone interact. energy: -0.752 local terms energy: -307.136086 where: bonds (distance) C4'-P energy: -55.361 bonds (distance) P-C4' energy: -53.044 flat angles C4'-P-C4' energy: -70.933 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -84.250 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -990.330577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.330577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.598873 (E_RNA) where: Base-Base interactions energy: -711.292 where: short stacking energy: -292.319 Base-Backbone interact. energy: -0.506 local terms energy: -281.800209 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -57.229 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -83.580 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -980.031409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.031409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.656405 (E_RNA) where: Base-Base interactions energy: -688.171 where: short stacking energy: -293.385 Base-Backbone interact. energy: -0.155 local terms energy: -293.330117 where: bonds (distance) C4'-P energy: -58.278 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -82.368 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -967.385518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.385518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.780345 (E_RNA) where: Base-Base interactions energy: -702.454 where: short stacking energy: -282.052 Base-Backbone interact. energy: -0.167 local terms energy: -265.159221 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -75.867 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -911.396863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.396863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.538001 (E_RNA) where: Base-Base interactions energy: -646.187 where: short stacking energy: -263.129 Base-Backbone interact. energy: -0.716 local terms energy: -265.635352 where: bonds (distance) C4'-P energy: -60.204 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -67.902 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -836.263830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.263830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.295337 (E_RNA) where: Base-Base interactions energy: -594.524 where: short stacking energy: -248.669 Base-Backbone interact. energy: -1.657 local terms energy: -253.113973 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -55.956 flat angles P-C4'-P energy: -40.400 tors. eta vs tors. theta energy: -68.268 Dist. restrs. and SS energy: 13.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -802.128155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.128155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.921475 (E_RNA) where: Base-Base interactions energy: -574.868 where: short stacking energy: -238.258 Base-Backbone interact. energy: 0.181 local terms energy: -229.234418 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -64.238 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -754.366537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.366537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.615605 (E_RNA) where: Base-Base interactions energy: -553.010 where: short stacking energy: -212.858 Base-Backbone interact. energy: 3.354 local terms energy: -204.959809 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -644.421102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.421102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.798592 (E_RNA) where: Base-Base interactions energy: -432.349 where: short stacking energy: -190.501 Base-Backbone interact. energy: -1.458 local terms energy: -226.991635 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 16.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1068.776797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.776797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.706297 (E_RNA) where: Base-Base interactions energy: -754.397 where: short stacking energy: -318.225 Base-Backbone interact. energy: -0.331 local terms energy: -314.978459 where: bonds (distance) C4'-P energy: -55.837 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -66.021 flat angles P-C4'-P energy: -45.618 tors. eta vs tors. theta energy: -96.035 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1031.543286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.543286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.992405 (E_RNA) where: Base-Base interactions energy: -728.825 where: short stacking energy: -300.268 Base-Backbone interact. energy: -0.417 local terms energy: -302.750812 where: bonds (distance) C4'-P energy: -56.991 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -44.556 tors. eta vs tors. theta energy: -82.979 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -999.668626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.668626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.317396 (E_RNA) where: Base-Base interactions energy: -717.323 where: short stacking energy: -303.945 Base-Backbone interact. energy: 0.139 local terms energy: -285.133099 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -66.791 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -83.067 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -979.183845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.183845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.440762 (E_RNA) where: Base-Base interactions energy: -710.844 where: short stacking energy: -293.088 Base-Backbone interact. energy: -0.847 local terms energy: -267.750233 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -61.705 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -81.474 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -968.059544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.059544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.473580 (E_RNA) where: Base-Base interactions energy: -686.086 where: short stacking energy: -273.145 Base-Backbone interact. energy: -0.492 local terms energy: -282.894713 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -59.563 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -47.345 tors. eta vs tors. theta energy: -77.526 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -937.677638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.677638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.055954 (E_RNA) where: Base-Base interactions energy: -661.802 where: short stacking energy: -285.043 Base-Backbone interact. energy: 1.048 local terms energy: -279.302010 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -62.847 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -80.454 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -854.569449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.569449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.116526 (E_RNA) where: Base-Base interactions energy: -615.116 where: short stacking energy: -251.755 Base-Backbone interact. energy: -1.222 local terms energy: -242.778248 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -60.963 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -773.146483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.146483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.002832 (E_RNA) where: Base-Base interactions energy: -540.287 where: short stacking energy: -216.268 Base-Backbone interact. energy: -0.532 local terms energy: -233.183774 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -58.583 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -810.294029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.294029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.067803 (E_RNA) where: Base-Base interactions energy: -575.864 where: short stacking energy: -233.643 Base-Backbone interact. energy: -0.479 local terms energy: -235.724182 where: bonds (distance) C4'-P energy: -52.607 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -63.200 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -626.006216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.006216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.282822 (E_RNA) where: Base-Base interactions energy: -415.541 where: short stacking energy: -164.358 Base-Backbone interact. energy: -2.213 local terms energy: -224.529279 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 16.277 (S_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: 56 Temperature: 0.900000 Total energy: -1065.925384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.925384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.466693 (E_RNA) where: Base-Base interactions energy: -742.337 where: short stacking energy: -325.603 Base-Backbone interact. energy: -0.180 local terms energy: -325.949964 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -64.829 flat angles C4'-P-C4' energy: -67.675 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -98.726 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1049.766522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.766522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.141865 (E_RNA) where: Base-Base interactions energy: -741.459 where: short stacking energy: -307.429 Base-Backbone interact. energy: 0.054 local terms energy: -308.736974 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -65.084 flat angles C4'-P-C4' energy: -62.731 flat angles P-C4'-P energy: -44.932 tors. eta vs tors. theta energy: -84.109 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1013.164702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.164702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.164702 (E_RNA) where: Base-Base interactions energy: -701.198 where: short stacking energy: -277.966 Base-Backbone interact. energy: -0.749 local terms energy: -311.218625 where: bonds (distance) C4'-P energy: -59.810 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -62.596 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -86.757 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -981.541642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.541642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.823719 (E_RNA) where: Base-Base interactions energy: -686.802 where: short stacking energy: -293.733 Base-Backbone interact. energy: -0.963 local terms energy: -297.058441 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -62.453 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -89.208 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -977.768276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.768276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.549951 (E_RNA) where: Base-Base interactions energy: -705.593 where: short stacking energy: -276.390 Base-Backbone interact. energy: 0.751 local terms energy: -273.708440 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -66.723 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -78.596 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -914.364125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.364125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.929416 (E_RNA) where: Base-Base interactions energy: -654.160 where: short stacking energy: -251.872 Base-Backbone interact. energy: 1.344 local terms energy: -263.113759 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -53.854 flat angles C4'-P-C4' energy: -59.277 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -75.942 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -852.436297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.436297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.626479 (E_RNA) where: Base-Base interactions energy: -593.422 where: short stacking energy: -246.459 Base-Backbone interact. energy: 2.301 local terms energy: -269.506293 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -62.003 Dist. restrs. and SS energy: 8.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -764.530677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.530677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.311122 (E_RNA) where: Base-Base interactions energy: -551.056 where: short stacking energy: -213.660 Base-Backbone interact. energy: 1.490 local terms energy: -220.744938 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -55.349 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -840.846922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.846922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.387991 (E_RNA) where: Base-Base interactions energy: -578.077 where: short stacking energy: -224.667 Base-Backbone interact. energy: -1.056 local terms energy: -263.255486 where: bonds (distance) C4'-P energy: -61.373 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -68.980 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -649.584572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.584572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.072070 (E_RNA) where: Base-Base interactions energy: -469.381 where: short stacking energy: -177.342 Base-Backbone interact. energy: 9.124 local terms energy: -196.815642 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1065.746635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.746635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.659310 (E_RNA) where: Base-Base interactions energy: -755.445 where: short stacking energy: -319.513 Base-Backbone interact. energy: -1.201 local terms energy: -310.012776 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -59.452 flat angles C4'-P-C4' energy: -68.531 flat angles P-C4'-P energy: -42.388 tors. eta vs tors. theta energy: -87.888 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1072.331938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.331938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.577289 (E_RNA) where: Base-Base interactions energy: -757.556 where: short stacking energy: -310.827 Base-Backbone interact. energy: -0.820 local terms energy: -314.201653 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -70.262 flat angles P-C4'-P energy: -43.459 tors. eta vs tors. theta energy: -82.560 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -988.099641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.099641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.816305 (E_RNA) where: Base-Base interactions energy: -699.819 where: short stacking energy: -288.652 Base-Backbone interact. energy: -0.349 local terms energy: -288.648043 where: bonds (distance) C4'-P energy: -56.994 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -65.864 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -79.899 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -990.418684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.418684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.775541 (E_RNA) where: Base-Base interactions energy: -702.212 where: short stacking energy: -287.547 Base-Backbone interact. energy: -0.544 local terms energy: -292.019390 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -89.493 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -999.961924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.961924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.921498 (E_RNA) where: Base-Base interactions energy: -704.234 where: short stacking energy: -279.527 Base-Backbone interact. energy: 0.412 local terms energy: -297.099593 where: bonds (distance) C4'-P energy: -56.538 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -62.575 flat angles P-C4'-P energy: -42.056 tors. eta vs tors. theta energy: -87.510 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -939.327618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.327618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.456371 (E_RNA) where: Base-Base interactions energy: -674.224 where: short stacking energy: -279.861 Base-Backbone interact. energy: 3.579 local terms energy: -270.811307 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -61.882 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -73.223 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -865.761748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.761748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.610709 (E_RNA) where: Base-Base interactions energy: -600.003 where: short stacking energy: -254.771 Base-Backbone interact. energy: 0.434 local terms energy: -271.041770 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -60.321 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -77.913 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -853.729533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.729533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.734880 (E_RNA) where: Base-Base interactions energy: -593.209 where: short stacking energy: -221.351 Base-Backbone interact. energy: -1.470 local terms energy: -262.056661 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -54.157 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -72.431 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -775.697581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.697581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.816296 (E_RNA) where: Base-Base interactions energy: -536.827 where: short stacking energy: -206.201 Base-Backbone interact. energy: -2.273 local terms energy: -238.716217 where: bonds (distance) C4'-P energy: -58.388 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 2.119 (S_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: 57 Temperature: 1.350000 Total energy: -675.663377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.663377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.973818 (E_RNA) where: Base-Base interactions energy: -449.899 where: short stacking energy: -194.174 Base-Backbone interact. energy: -1.038 local terms energy: -234.035966 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -57.438 Dist. restrs. and SS energy: 9.310 (S_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: 58 Temperature: 0.900000 Total energy: -1065.969411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.969411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.225775 (E_RNA) where: Base-Base interactions energy: -762.936 where: short stacking energy: -308.248 Base-Backbone interact. energy: -0.829 local terms energy: -302.460497 where: bonds (distance) C4'-P energy: -57.728 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -63.623 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -86.925 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1045.622377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.622377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.092898 (E_RNA) where: Base-Base interactions energy: -754.439 where: short stacking energy: -312.883 Base-Backbone interact. energy: -1.621 local terms energy: -290.033873 where: bonds (distance) C4'-P energy: -54.646 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -80.744 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -990.885186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.885186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.551974 (E_RNA) where: Base-Base interactions energy: -715.376 where: short stacking energy: -298.773 Base-Backbone interact. energy: -0.659 local terms energy: -275.517330 where: bonds (distance) C4'-P energy: -56.181 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -83.823 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -995.156588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.156588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.082475 (E_RNA) where: Base-Base interactions energy: -703.198 where: short stacking energy: -288.853 Base-Backbone interact. energy: -1.148 local terms energy: -292.737358 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -60.927 flat angles P-C4'-P energy: -46.129 tors. eta vs tors. theta energy: -87.115 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -987.589004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.589004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.689711 (E_RNA) where: Base-Base interactions energy: -729.041 where: short stacking energy: -293.844 Base-Backbone interact. energy: 0.612 local terms energy: -260.261427 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -78.990 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -906.471233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.471233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.780792 (E_RNA) where: Base-Base interactions energy: -639.009 where: short stacking energy: -241.998 Base-Backbone interact. energy: 0.646 local terms energy: -270.417994 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -73.526 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -871.694893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.694893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.419712 (E_RNA) where: Base-Base interactions energy: -606.012 where: short stacking energy: -254.711 Base-Backbone interact. energy: -0.481 local terms energy: -273.926966 where: bonds (distance) C4'-P energy: -53.303 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -61.254 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -81.150 Dist. restrs. and SS energy: 8.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -888.509274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.509274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.198891 (E_RNA) where: Base-Base interactions energy: -639.113 where: short stacking energy: -260.423 Base-Backbone interact. energy: -1.311 local terms energy: -248.774097 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -67.366 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -776.322209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.322209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.623489 (E_RNA) where: Base-Base interactions energy: -567.255 where: short stacking energy: -212.611 Base-Backbone interact. energy: -1.035 local terms energy: -210.333060 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -632.071513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.071513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.981478 (E_RNA) where: Base-Base interactions energy: -417.529 where: short stacking energy: -198.322 Base-Backbone interact. energy: -1.218 local terms energy: -225.234821 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 11.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1063.141355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.141355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.016784 (E_RNA) where: Base-Base interactions energy: -739.579 where: short stacking energy: -304.415 Base-Backbone interact. energy: -0.659 local terms energy: -323.779101 where: bonds (distance) C4'-P energy: -58.711 bonds (distance) P-C4' energy: -62.403 flat angles C4'-P-C4' energy: -67.359 flat angles P-C4'-P energy: -48.432 tors. eta vs tors. theta energy: -86.874 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1072.510329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.510329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.136412 (E_RNA) where: Base-Base interactions energy: -745.875 where: short stacking energy: -308.063 Base-Backbone interact. energy: 0.332 local terms energy: -327.593777 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -60.006 flat angles C4'-P-C4' energy: -74.428 flat angles P-C4'-P energy: -53.733 tors. eta vs tors. theta energy: -88.087 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -981.971571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.971571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.511378 (E_RNA) where: Base-Base interactions energy: -682.008 where: short stacking energy: -279.124 Base-Backbone interact. energy: -0.232 local terms energy: -300.271643 where: bonds (distance) C4'-P energy: -59.089 bonds (distance) P-C4' energy: -54.013 flat angles C4'-P-C4' energy: -61.317 flat angles P-C4'-P energy: -47.355 tors. eta vs tors. theta energy: -78.499 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1000.427218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.427218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.654959 (E_RNA) where: Base-Base interactions energy: -713.405 where: short stacking energy: -290.688 Base-Backbone interact. energy: 2.202 local terms energy: -289.451962 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -46.223 tors. eta vs tors. theta energy: -80.971 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -956.026250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.026250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.332720 (E_RNA) where: Base-Base interactions energy: -683.198 where: short stacking energy: -271.868 Base-Backbone interact. energy: -0.175 local terms energy: -274.960201 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -89.566 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -877.865991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.865991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.446223 (E_RNA) where: Base-Base interactions energy: -606.009 where: short stacking energy: -238.969 Base-Backbone interact. energy: -1.509 local terms energy: -272.928761 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -56.781 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -75.064 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -898.415123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.415123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.950412 (E_RNA) where: Base-Base interactions energy: -658.454 where: short stacking energy: -281.913 Base-Backbone interact. energy: 2.135 local terms energy: -243.632106 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -71.479 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -844.990242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.990242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.805093 (E_RNA) where: Base-Base interactions energy: -595.640 where: short stacking energy: -247.210 Base-Backbone interact. energy: 2.183 local terms energy: -252.347467 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -70.338 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -774.426485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.426485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.466806 (E_RNA) where: Base-Base interactions energy: -545.184 where: short stacking energy: -216.850 Base-Backbone interact. energy: 0.456 local terms energy: -230.738521 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -62.348 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -574.586164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.586164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.931399 (E_RNA) where: Base-Base interactions energy: -380.406 where: short stacking energy: -173.903 Base-Backbone interact. energy: -3.696 local terms energy: -207.829320 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 17.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1060.336351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.336351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.761947 (E_RNA) where: Base-Base interactions energy: -759.266 where: short stacking energy: -307.677 Base-Backbone interact. energy: -0.850 local terms energy: -300.645283 where: bonds (distance) C4'-P energy: -59.239 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -64.563 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -83.883 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1035.140894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.140894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.359152 (E_RNA) where: Base-Base interactions energy: -732.064 where: short stacking energy: -303.221 Base-Backbone interact. energy: -0.538 local terms energy: -303.756249 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -46.235 tors. eta vs tors. theta energy: -92.088 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1021.683850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.683850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.814604 (E_RNA) where: Base-Base interactions energy: -738.376 where: short stacking energy: -304.140 Base-Backbone interact. energy: 0.150 local terms energy: -284.588767 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -88.865 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -969.229154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.229154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.588596 (E_RNA) where: Base-Base interactions energy: -696.382 where: short stacking energy: -284.014 Base-Backbone interact. energy: -0.787 local terms energy: -272.419686 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -55.015 flat angles C4'-P-C4' energy: -65.158 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -73.669 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -966.482481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.482481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.156444 (E_RNA) where: Base-Base interactions energy: -691.142 where: short stacking energy: -276.446 Base-Backbone interact. energy: -0.925 local terms energy: -275.089096 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -88.434 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -874.565653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.565653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.516923 (E_RNA) where: Base-Base interactions energy: -622.082 where: short stacking energy: -253.137 Base-Backbone interact. energy: -1.432 local terms energy: -256.002560 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -68.757 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -883.177612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.177612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.952119 (E_RNA) where: Base-Base interactions energy: -608.705 where: short stacking energy: -247.497 Base-Backbone interact. energy: -0.012 local terms energy: -275.235888 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -74.797 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -883.782877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.782877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.273906 (E_RNA) where: Base-Base interactions energy: -647.291 where: short stacking energy: -271.398 Base-Backbone interact. energy: 3.303 local terms energy: -241.285797 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -73.745 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -737.564481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.564481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.513561 (E_RNA) where: Base-Base interactions energy: -519.122 where: short stacking energy: -212.713 Base-Backbone interact. energy: 0.927 local terms energy: -220.318703 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -57.203 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -606.039692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.039692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.546744 (E_RNA) where: Base-Base interactions energy: -412.575 where: short stacking energy: -175.281 Base-Backbone interact. energy: -0.824 local terms energy: -202.146901 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 9.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1078.419164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.419164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.942641 (E_RNA) where: Base-Base interactions energy: -756.779 where: short stacking energy: -300.141 Base-Backbone interact. energy: -1.653 local terms energy: -320.510956 where: bonds (distance) C4'-P energy: -64.154 bonds (distance) P-C4' energy: -66.907 flat angles C4'-P-C4' energy: -66.537 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -79.687 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1041.290040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.290040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.420859 (E_RNA) where: Base-Base interactions energy: -739.395 where: short stacking energy: -299.621 Base-Backbone interact. energy: 1.670 local terms energy: -303.695128 where: bonds (distance) C4'-P energy: -52.759 bonds (distance) P-C4' energy: -61.743 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -91.149 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1006.540534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.540534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.939958 (E_RNA) where: Base-Base interactions energy: -710.529 where: short stacking energy: -289.834 Base-Backbone interact. energy: 0.373 local terms energy: -297.784082 where: bonds (distance) C4'-P energy: -58.704 bonds (distance) P-C4' energy: -57.118 flat angles C4'-P-C4' energy: -61.103 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -82.960 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -966.894078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.894078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.086043 (E_RNA) where: Base-Base interactions energy: -686.708 where: short stacking energy: -269.734 Base-Backbone interact. energy: -0.798 local terms energy: -279.580130 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -67.063 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -77.501 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -961.595639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.595639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.102409 (E_RNA) where: Base-Base interactions energy: -680.695 where: short stacking energy: -284.883 Base-Backbone interact. energy: -0.072 local terms energy: -281.335925 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -60.145 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -79.523 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -895.895137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.895137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.448983 (E_RNA) where: Base-Base interactions energy: -634.946 where: short stacking energy: -269.982 Base-Backbone interact. energy: 2.465 local terms energy: -270.967897 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -76.611 Dist. restrs. and SS energy: 7.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -877.222831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.222831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.918217 (E_RNA) where: Base-Base interactions energy: -636.608 where: short stacking energy: -247.356 Base-Backbone interact. energy: 0.220 local terms energy: -241.530462 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -71.553 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -883.118226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.118226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.397546 (E_RNA) where: Base-Base interactions energy: -635.843 where: short stacking energy: -254.403 Base-Backbone interact. energy: 3.769 local terms energy: -252.324034 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -74.810 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -769.527402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.527402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.124990 (E_RNA) where: Base-Base interactions energy: -532.131 where: short stacking energy: -227.701 Base-Backbone interact. energy: -0.010 local terms energy: -239.984274 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -57.330 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -574.352376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.352376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.536411 (E_RNA) where: Base-Base interactions energy: -382.412 where: short stacking energy: -152.797 Base-Backbone interact. energy: -0.457 local terms energy: -200.667931 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 9.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1067.942715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.942715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.654729 (E_RNA) where: Base-Base interactions energy: -758.782 where: short stacking energy: -311.845 Base-Backbone interact. energy: -1.006 local terms energy: -308.866856 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -65.795 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -97.782 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1041.564212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.564212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.889475 (E_RNA) where: Base-Base interactions energy: -753.160 where: short stacking energy: -282.941 Base-Backbone interact. energy: -1.270 local terms energy: -287.459789 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -58.683 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -85.787 Dist. restrs. and SS energy: 0.325 (S_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: 62 Temperature: 1.000000 Total energy: -1007.428808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.428808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.201539 (E_RNA) where: Base-Base interactions energy: -716.144 where: short stacking energy: -299.220 Base-Backbone interact. energy: -1.166 local terms energy: -290.891388 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -56.892 flat angles C4'-P-C4' energy: -59.600 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -85.589 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -983.167373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.167373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.542079 (E_RNA) where: Base-Base interactions energy: -701.915 where: short stacking energy: -289.426 Base-Backbone interact. energy: -0.351 local terms energy: -281.276262 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -65.343 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -87.120 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -937.677472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.677472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.511593 (E_RNA) where: Base-Base interactions energy: -663.866 where: short stacking energy: -273.100 Base-Backbone interact. energy: -1.239 local terms energy: -273.407102 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -82.091 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -928.369164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.369164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.727913 (E_RNA) where: Base-Base interactions energy: -663.261 where: short stacking energy: -275.361 Base-Backbone interact. energy: -0.482 local terms energy: -264.984218 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -60.641 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -72.811 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -915.914758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.914758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.130857 (E_RNA) where: Base-Base interactions energy: -649.858 where: short stacking energy: -280.635 Base-Backbone interact. energy: -0.806 local terms energy: -268.466851 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -79.794 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -858.892884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.892884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.805391 (E_RNA) where: Base-Base interactions energy: -620.825 where: short stacking energy: -239.845 Base-Backbone interact. energy: -0.178 local terms energy: -238.802262 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -61.333 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -65.228 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -796.955899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.955899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.330714 (E_RNA) where: Base-Base interactions energy: -552.008 where: short stacking energy: -221.251 Base-Backbone interact. energy: -1.273 local terms energy: -245.050609 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -62.473 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -601.955960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.955960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.554268 (E_RNA) where: Base-Base interactions energy: -416.542 where: short stacking energy: -167.246 Base-Backbone interact. energy: -1.652 local terms energy: -194.360981 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 10.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1059.007950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.007950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.569603 (E_RNA) where: Base-Base interactions energy: -744.040 where: short stacking energy: -315.573 Base-Backbone interact. energy: -1.271 local terms energy: -314.257978 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -61.362 flat angles C4'-P-C4' energy: -64.648 flat angles P-C4'-P energy: -46.884 tors. eta vs tors. theta energy: -88.827 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1031.639442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.639442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.173931 (E_RNA) where: Base-Base interactions energy: -736.308 where: short stacking energy: -296.743 Base-Backbone interact. energy: 0.994 local terms energy: -296.860235 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -68.617 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -84.251 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1034.485089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.485089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.021797 (E_RNA) where: Base-Base interactions energy: -733.798 where: short stacking energy: -294.853 Base-Backbone interact. energy: -0.694 local terms energy: -300.530307 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -66.905 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -86.849 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -988.021640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.021640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.679754 (E_RNA) where: Base-Base interactions energy: -685.615 where: short stacking energy: -272.708 Base-Backbone interact. energy: -0.753 local terms energy: -302.312553 where: bonds (distance) C4'-P energy: -57.939 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -61.016 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -86.662 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -944.202058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.202058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.664715 (E_RNA) where: Base-Base interactions energy: -658.684 where: short stacking energy: -273.659 Base-Backbone interact. energy: -1.306 local terms energy: -286.674173 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -42.419 tors. eta vs tors. theta energy: -81.608 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -935.429254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.429254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.021193 (E_RNA) where: Base-Base interactions energy: -676.089 where: short stacking energy: -273.606 Base-Backbone interact. energy: 2.634 local terms energy: -262.565415 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -47.541 tors. eta vs tors. theta energy: -78.384 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -883.332589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.332589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.807189 (E_RNA) where: Base-Base interactions energy: -612.732 where: short stacking energy: -258.238 Base-Backbone interact. energy: -0.383 local terms energy: -271.692561 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -76.983 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -814.191301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.191301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.725638 (E_RNA) where: Base-Base interactions energy: -572.251 where: short stacking energy: -245.967 Base-Backbone interact. energy: 3.215 local terms energy: -245.689264 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -56.171 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -772.138764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.138764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.493006 (E_RNA) where: Base-Base interactions energy: -568.889 where: short stacking energy: -224.574 Base-Backbone interact. energy: 0.962 local terms energy: -205.565660 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -58.475 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -670.537975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.537975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.364922 (E_RNA) where: Base-Base interactions energy: -460.606 where: short stacking energy: -183.746 Base-Backbone interact. energy: 2.969 local terms energy: -218.728415 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1058.337547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.337547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.824529 (E_RNA) where: Base-Base interactions energy: -741.203 where: short stacking energy: -326.602 Base-Backbone interact. energy: -1.241 local terms energy: -316.381202 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -71.234 flat angles P-C4'-P energy: -47.802 tors. eta vs tors. theta energy: -92.200 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1034.461243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.461243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.087235 (E_RNA) where: Base-Base interactions energy: -740.084 where: short stacking energy: -300.671 Base-Backbone interact. energy: -0.341 local terms energy: -294.661766 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -60.026 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -44.659 tors. eta vs tors. theta energy: -85.363 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1041.696357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.696357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.562722 (E_RNA) where: Base-Base interactions energy: -754.426 where: short stacking energy: -301.715 Base-Backbone interact. energy: -1.218 local terms energy: -286.918772 where: bonds (distance) C4'-P energy: -59.742 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -61.793 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -82.118 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -981.663543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.663543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.904492 (E_RNA) where: Base-Base interactions energy: -697.042 where: short stacking energy: -298.561 Base-Backbone interact. energy: -0.764 local terms energy: -286.098610 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -57.113 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -91.028 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -967.763646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.763646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.477905 (E_RNA) where: Base-Base interactions energy: -682.762 where: short stacking energy: -277.044 Base-Backbone interact. energy: -0.535 local terms energy: -285.180989 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -62.676 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -84.295 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -905.394833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.394833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.734221 (E_RNA) where: Base-Base interactions energy: -645.272 where: short stacking energy: -282.337 Base-Backbone interact. energy: -1.877 local terms energy: -259.585261 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -80.750 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -884.726182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.726182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.376381 (E_RNA) where: Base-Base interactions energy: -652.109 where: short stacking energy: -262.430 Base-Backbone interact. energy: 3.290 local terms energy: -240.556627 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -77.433 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -797.209215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.209215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.687950 (E_RNA) where: Base-Base interactions energy: -561.262 where: short stacking energy: -235.229 Base-Backbone interact. energy: -0.969 local terms energy: -236.456537 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -61.240 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -798.278271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.278271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.637530 (E_RNA) where: Base-Base interactions energy: -564.765 where: short stacking energy: -235.877 Base-Backbone interact. energy: -1.148 local terms energy: -233.724472 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -66.832 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -628.890097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.890097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.665111 (E_RNA) where: Base-Base interactions energy: -435.797 where: short stacking energy: -184.157 Base-Backbone interact. energy: 0.700 local terms energy: -198.568309 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 4.775 (S_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: 65 Temperature: 0.900000 Total energy: -1076.834800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.834800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.511797 (E_RNA) where: Base-Base interactions energy: -744.616 where: short stacking energy: -322.430 Base-Backbone interact. energy: -0.464 local terms energy: -332.431470 where: bonds (distance) C4'-P energy: -62.150 bonds (distance) P-C4' energy: -59.498 flat angles C4'-P-C4' energy: -66.153 flat angles P-C4'-P energy: -46.198 tors. eta vs tors. theta energy: -98.434 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1043.941489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.941489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.402927 (E_RNA) where: Base-Base interactions energy: -757.355 where: short stacking energy: -316.231 Base-Backbone interact. energy: -0.156 local terms energy: -289.892231 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -58.226 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -90.575 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1048.351472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.351472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.255019 (E_RNA) where: Base-Base interactions energy: -737.062 where: short stacking energy: -281.424 Base-Backbone interact. energy: -0.646 local terms energy: -311.547071 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -65.062 flat angles C4'-P-C4' energy: -65.453 flat angles P-C4'-P energy: -45.728 tors. eta vs tors. theta energy: -84.191 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1000.521545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.521545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.790923 (E_RNA) where: Base-Base interactions energy: -714.183 where: short stacking energy: -283.355 Base-Backbone interact. energy: -2.546 local terms energy: -284.062199 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -81.940 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -961.892321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.892321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.068274 (E_RNA) where: Base-Base interactions energy: -696.363 where: short stacking energy: -279.785 Base-Backbone interact. energy: -0.594 local terms energy: -267.111463 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -88.060 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -933.615913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.615913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.562481 (E_RNA) where: Base-Base interactions energy: -651.795 where: short stacking energy: -268.756 Base-Backbone interact. energy: -0.215 local terms energy: -282.553405 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -43.842 tors. eta vs tors. theta energy: -88.156 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -893.799636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.799636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.302477 (E_RNA) where: Base-Base interactions energy: -628.598 where: short stacking energy: -259.915 Base-Backbone interact. energy: -1.380 local terms energy: -266.324102 where: bonds (distance) C4'-P energy: -51.691 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -78.499 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -826.224273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.224273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.952414 (E_RNA) where: Base-Base interactions energy: -583.151 where: short stacking energy: -214.896 Base-Backbone interact. energy: -0.935 local terms energy: -242.866673 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -60.577 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -764.655741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.655741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.249941 (E_RNA) where: Base-Base interactions energy: -540.012 where: short stacking energy: -216.719 Base-Backbone interact. energy: -0.261 local terms energy: -225.976957 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -54.113 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -652.081290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.081290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.212725 (E_RNA) where: Base-Base interactions energy: -435.648 where: short stacking energy: -187.664 Base-Backbone interact. energy: -2.356 local terms energy: -222.209220 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 8.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1072.617122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.617122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.310451 (E_RNA) where: Base-Base interactions energy: -732.610 where: short stacking energy: -313.219 Base-Backbone interact. energy: -0.062 local terms energy: -340.638614 where: bonds (distance) C4'-P energy: -64.367 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -66.765 flat angles P-C4'-P energy: -49.517 tors. eta vs tors. theta energy: -100.888 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1050.357873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.357873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.843759 (E_RNA) where: Base-Base interactions energy: -749.047 where: short stacking energy: -311.450 Base-Backbone interact. energy: -0.040 local terms energy: -303.756368 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -61.328 flat angles P-C4'-P energy: -43.405 tors. eta vs tors. theta energy: -89.812 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -997.376459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.376459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.484760 (E_RNA) where: Base-Base interactions energy: -700.970 where: short stacking energy: -286.313 Base-Backbone interact. energy: -1.068 local terms energy: -296.447602 where: bonds (distance) C4'-P energy: -62.681 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -64.646 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -81.351 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1023.830082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.830082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.259050 (E_RNA) where: Base-Base interactions energy: -728.286 where: short stacking energy: -289.764 Base-Backbone interact. energy: -3.425 local terms energy: -292.548339 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -43.004 tors. eta vs tors. theta energy: -86.864 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -962.013157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.013157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.445741 (E_RNA) where: Base-Base interactions energy: -675.398 where: short stacking energy: -278.360 Base-Backbone interact. energy: 0.307 local terms energy: -289.354446 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -63.365 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -87.331 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -931.341637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.341637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.743390 (E_RNA) where: Base-Base interactions energy: -655.474 where: short stacking energy: -268.027 Base-Backbone interact. energy: 1.886 local terms energy: -279.155674 where: bonds (distance) C4'-P energy: -58.241 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -60.605 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -79.160 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -813.752176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.752176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.906240 (E_RNA) where: Base-Base interactions energy: -587.885 where: short stacking energy: -224.814 Base-Backbone interact. energy: -0.985 local terms energy: -225.035370 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -870.104126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.104126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.713577 (E_RNA) where: Base-Base interactions energy: -621.622 where: short stacking energy: -262.812 Base-Backbone interact. energy: -0.737 local terms energy: -248.355014 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -82.464 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -620.861532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.861532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.475585 (E_RNA) where: Base-Base interactions energy: -434.333 where: short stacking energy: -181.810 Base-Backbone interact. energy: 6.362 local terms energy: -198.505042 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -650.954172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.954172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.931650 (E_RNA) where: Base-Base interactions energy: -447.878 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.483 local terms energy: -204.571060 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1067.724509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.724509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.539726 (E_RNA) where: Base-Base interactions energy: -742.809 where: short stacking energy: -323.134 Base-Backbone interact. energy: -0.337 local terms energy: -325.393687 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -59.233 flat angles C4'-P-C4' energy: -65.964 flat angles P-C4'-P energy: -45.568 tors. eta vs tors. theta energy: -95.928 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1063.252395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.252395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.453743 (E_RNA) where: Base-Base interactions energy: -765.948 where: short stacking energy: -311.449 Base-Backbone interact. energy: 4.004 local terms energy: -303.510054 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -66.134 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -88.825 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1003.924312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.924312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.512588 (E_RNA) where: Base-Base interactions energy: -707.277 where: short stacking energy: -287.804 Base-Backbone interact. energy: -0.702 local terms energy: -296.534087 where: bonds (distance) C4'-P energy: -57.263 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -64.152 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -81.872 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1021.465022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.465022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.101918 (E_RNA) where: Base-Base interactions energy: -719.258 where: short stacking energy: -297.803 Base-Backbone interact. energy: -1.071 local terms energy: -301.772530 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -63.536 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -93.773 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -946.258185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.258185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.120798 (E_RNA) where: Base-Base interactions energy: -686.932 where: short stacking energy: -275.658 Base-Backbone interact. energy: -1.090 local terms energy: -259.098857 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -81.260 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -946.951004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.951004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.702552 (E_RNA) where: Base-Base interactions energy: -671.900 where: short stacking energy: -268.185 Base-Backbone interact. energy: 0.364 local terms energy: -276.166618 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -79.038 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -805.314745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.314745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.691399 (E_RNA) where: Base-Base interactions energy: -567.858 where: short stacking energy: -220.988 Base-Backbone interact. energy: -1.928 local terms energy: -235.904718 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -44.181 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -923.350057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.350057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.668045 (E_RNA) where: Base-Base interactions energy: -658.963 where: short stacking energy: -259.863 Base-Backbone interact. energy: -0.699 local terms energy: -264.006430 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -83.006 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -670.466055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.466055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.313001 (E_RNA) where: Base-Base interactions energy: -467.286 where: short stacking energy: -198.511 Base-Backbone interact. energy: -0.808 local terms energy: -207.218596 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -53.174 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -674.598841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.598841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.159006 (E_RNA) where: Base-Base interactions energy: -464.593 where: short stacking energy: -185.962 Base-Backbone interact. energy: 0.905 local terms energy: -217.471630 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1062.198383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.198383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.426039 (E_RNA) where: Base-Base interactions energy: -749.411 where: short stacking energy: -305.497 Base-Backbone interact. energy: 0.641 local terms energy: -314.656593 where: bonds (distance) C4'-P energy: -59.278 bonds (distance) P-C4' energy: -63.422 flat angles C4'-P-C4' energy: -63.084 flat angles P-C4'-P energy: -43.198 tors. eta vs tors. theta energy: -85.674 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1045.142724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.142724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.465848 (E_RNA) where: Base-Base interactions energy: -731.500 where: short stacking energy: -312.925 Base-Backbone interact. energy: 0.383 local terms energy: -314.348512 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -68.221 flat angles P-C4'-P energy: -47.078 tors. eta vs tors. theta energy: -93.582 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1012.173628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.173628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.485987 (E_RNA) where: Base-Base interactions energy: -709.065 where: short stacking energy: -286.826 Base-Backbone interact. energy: -0.446 local terms energy: -302.974935 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -66.605 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -90.507 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1021.191745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.191745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.785875 (E_RNA) where: Base-Base interactions energy: -716.096 where: short stacking energy: -294.576 Base-Backbone interact. energy: -1.385 local terms energy: -304.304434 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -55.595 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -50.607 tors. eta vs tors. theta energy: -92.962 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -950.233150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.233150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.644571 (E_RNA) where: Base-Base interactions energy: -688.624 where: short stacking energy: -279.626 Base-Backbone interact. energy: -0.303 local terms energy: -266.718111 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -74.565 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -949.498884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.498884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.902335 (E_RNA) where: Base-Base interactions energy: -661.469 where: short stacking energy: -267.892 Base-Backbone interact. energy: 0.437 local terms energy: -290.870814 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -64.442 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -77.179 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. 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: -924.683193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.683193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.591121 (E_RNA) where: Base-Base interactions energy: -651.440 where: short stacking energy: -264.175 Base-Backbone interact. energy: -1.171 local terms energy: -272.980352 where: bonds (distance) C4'-P energy: -53.034 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -81.822 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -793.833485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.833485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.193945 (E_RNA) where: Base-Base interactions energy: -551.062 where: short stacking energy: -205.536 Base-Backbone interact. energy: -2.500 local terms energy: -240.632115 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -54.082 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -672.363578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.363578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.758567 (E_RNA) where: Base-Base interactions energy: -462.369 where: short stacking energy: -195.127 Base-Backbone interact. energy: -1.276 local terms energy: -216.113510 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -636.719199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.719199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.934511 (E_RNA) where: Base-Base interactions energy: -436.778 where: short stacking energy: -177.480 Base-Backbone interact. energy: 0.156 local terms energy: -208.312512 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1083.686043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.686043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.134683 (E_RNA) where: Base-Base interactions energy: -775.542 where: short stacking energy: -314.783 Base-Backbone interact. energy: 0.345 local terms energy: -310.937701 where: bonds (distance) C4'-P energy: -61.088 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -64.497 flat angles P-C4'-P energy: -44.059 tors. eta vs tors. theta energy: -89.710 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1046.191607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.191607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.294220 (E_RNA) where: Base-Base interactions energy: -731.128 where: short stacking energy: -316.032 Base-Backbone interact. energy: -1.154 local terms energy: -315.012004 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -57.255 flat angles C4'-P-C4' energy: -64.086 flat angles P-C4'-P energy: -49.039 tors. eta vs tors. theta energy: -96.581 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -993.287587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.287587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.656670 (E_RNA) where: Base-Base interactions energy: -703.747 where: short stacking energy: -283.391 Base-Backbone interact. energy: -0.834 local terms energy: -289.075616 where: bonds (distance) C4'-P energy: -56.238 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -64.421 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -80.602 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1027.260557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.260557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.339017 (E_RNA) where: Base-Base interactions energy: -739.689 where: short stacking energy: -294.727 Base-Backbone interact. energy: -0.181 local terms energy: -289.468882 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -58.280 flat angles C4'-P-C4' energy: -59.110 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -91.893 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -946.695948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.695948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.105854 (E_RNA) where: Base-Base interactions energy: -677.127 where: short stacking energy: -270.921 Base-Backbone interact. energy: 0.610 local terms energy: -275.589341 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -61.411 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -81.757 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -929.762807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.762807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.654358 (E_RNA) where: Base-Base interactions energy: -657.696 where: short stacking energy: -268.644 Base-Backbone interact. energy: 1.758 local terms energy: -275.716137 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -84.111 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -909.717907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.717907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.087578 (E_RNA) where: Base-Base interactions energy: -658.249 where: short stacking energy: -261.137 Base-Backbone interact. energy: -1.263 local terms energy: -250.575175 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -74.750 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -794.910481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.910481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.771719 (E_RNA) where: Base-Base interactions energy: -568.427 where: short stacking energy: -225.518 Base-Backbone interact. energy: -1.289 local terms energy: -226.055571 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -59.550 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -740.219960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.219960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.927961 (E_RNA) where: Base-Base interactions energy: -506.741 where: short stacking energy: -190.793 Base-Backbone interact. energy: -0.925 local terms energy: -233.261349 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -666.925183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.925183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.014938 (E_RNA) where: Base-Base interactions energy: -458.950 where: short stacking energy: -184.666 Base-Backbone interact. energy: 6.527 local terms energy: -218.591458 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1064.127361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.127361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.224388 (E_RNA) where: Base-Base interactions energy: -759.719 where: short stacking energy: -301.410 Base-Backbone interact. energy: -1.284 local terms energy: -304.221747 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -56.994 flat angles C4'-P-C4' energy: -60.614 flat angles P-C4'-P energy: -46.144 tors. eta vs tors. theta energy: -90.458 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1056.471125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.471125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.535831 (E_RNA) where: Base-Base interactions energy: -738.047 where: short stacking energy: -312.958 Base-Backbone interact. energy: -0.318 local terms energy: -320.171346 where: bonds (distance) C4'-P energy: -60.505 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -61.326 flat angles P-C4'-P energy: -48.184 tors. eta vs tors. theta energy: -97.671 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1030.003396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.003396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.272289 (E_RNA) where: Base-Base interactions energy: -733.023 where: short stacking energy: -301.760 Base-Backbone interact. energy: 0.090 local terms energy: -297.339896 where: bonds (distance) C4'-P energy: -53.266 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -62.402 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -89.884 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -969.161954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.161954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.617427 (E_RNA) where: Base-Base interactions energy: -672.426 where: short stacking energy: -283.683 Base-Backbone interact. energy: -1.069 local terms energy: -296.122482 where: bonds (distance) C4'-P energy: -54.490 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -46.498 tors. eta vs tors. theta energy: -83.056 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -959.716363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.716363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.298367 (E_RNA) where: Base-Base interactions energy: -662.350 where: short stacking energy: -262.617 Base-Backbone interact. energy: -0.126 local terms energy: -297.821611 where: bonds (distance) C4'-P energy: -57.985 bonds (distance) P-C4' energy: -59.891 flat angles C4'-P-C4' energy: -60.791 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -78.777 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -940.631906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.631906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.582677 (E_RNA) where: Base-Base interactions energy: -664.838 where: short stacking energy: -280.882 Base-Backbone interact. energy: 0.958 local terms energy: -280.702399 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -52.539 flat angles C4'-P-C4' energy: -63.628 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -83.527 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -913.579530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.579530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.124004 (E_RNA) where: Base-Base interactions energy: -654.077 where: short stacking energy: -266.895 Base-Backbone interact. energy: 0.537 local terms energy: -264.583609 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -54.650 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -76.215 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -807.208896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.208896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.381237 (E_RNA) where: Base-Base interactions energy: -574.904 where: short stacking energy: -242.242 Base-Backbone interact. energy: 2.272 local terms energy: -235.748823 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -63.651 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -737.003329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.003329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.643162 (E_RNA) where: Base-Base interactions energy: -518.709 where: short stacking energy: -207.715 Base-Backbone interact. energy: -1.287 local terms energy: -217.647028 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -641.540245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.540245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.184121 (E_RNA) where: Base-Base interactions energy: -471.456 where: short stacking energy: -192.672 Base-Backbone interact. energy: -0.345 local terms energy: -175.382934 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1071.542312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.542312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.409429 (E_RNA) where: Base-Base interactions energy: -755.291 where: short stacking energy: -297.075 Base-Backbone interact. energy: 0.818 local terms energy: -317.936495 where: bonds (distance) C4'-P energy: -58.266 bonds (distance) P-C4' energy: -63.210 flat angles C4'-P-C4' energy: -63.011 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -93.023 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1056.386139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.386139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.487390 (E_RNA) where: Base-Base interactions energy: -742.495 where: short stacking energy: -313.199 Base-Backbone interact. energy: -0.546 local terms energy: -313.446283 where: bonds (distance) C4'-P energy: -53.130 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -69.666 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -92.464 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1061.258608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.258608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.961279 (E_RNA) where: Base-Base interactions energy: -760.335 where: short stacking energy: -314.732 Base-Backbone interact. energy: -0.212 local terms energy: -302.414183 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -97.772 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -989.672986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.672986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.497827 (E_RNA) where: Base-Base interactions energy: -694.976 where: short stacking energy: -280.854 Base-Backbone interact. energy: -0.386 local terms energy: -295.135467 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -77.756 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -982.875824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.875824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.157689 (E_RNA) where: Base-Base interactions energy: -706.141 where: short stacking energy: -296.493 Base-Backbone interact. energy: -1.030 local terms energy: -275.986392 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -44.723 tors. eta vs tors. theta energy: -88.041 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -927.833212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.833212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.863835 (E_RNA) where: Base-Base interactions energy: -653.565 where: short stacking energy: -256.599 Base-Backbone interact. energy: 8.089 local terms energy: -284.387896 where: bonds (distance) C4'-P energy: -55.328 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -62.075 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -80.399 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -938.000924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.000924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.190452 (E_RNA) where: Base-Base interactions energy: -676.472 where: short stacking energy: -275.156 Base-Backbone interact. energy: -1.622 local terms energy: -263.095934 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -85.734 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -766.129800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.129800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.651140 (E_RNA) where: Base-Base interactions energy: -518.740 where: short stacking energy: -226.453 Base-Backbone interact. energy: -1.730 local terms energy: -246.181126 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -67.126 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -765.139840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.139840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.294592 (E_RNA) where: Base-Base interactions energy: -528.132 where: short stacking energy: -214.008 Base-Backbone interact. energy: -0.486 local terms energy: -237.676733 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -61.098 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -664.234698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.234698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.308195 (E_RNA) where: Base-Base interactions energy: -451.279 where: short stacking energy: -204.023 Base-Backbone interact. energy: 0.047 local terms energy: -218.076666 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1072.340151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.340151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.815403 (E_RNA) where: Base-Base interactions energy: -752.630 where: short stacking energy: -303.567 Base-Backbone interact. energy: -0.161 local terms energy: -320.024953 where: bonds (distance) C4'-P energy: -57.216 bonds (distance) P-C4' energy: -59.708 flat angles C4'-P-C4' energy: -65.852 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -93.389 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1054.660853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.660853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.305453 (E_RNA) where: Base-Base interactions energy: -749.936 where: short stacking energy: -304.155 Base-Backbone interact. energy: 0.366 local terms energy: -305.735367 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -66.509 flat angles P-C4'-P energy: -44.166 tors. eta vs tors. theta energy: -90.056 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1055.218549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.218549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.643988 (E_RNA) where: Base-Base interactions energy: -736.406 where: short stacking energy: -312.290 Base-Backbone interact. energy: -0.073 local terms energy: -319.164443 where: bonds (distance) C4'-P energy: -56.658 bonds (distance) P-C4' energy: -62.425 flat angles C4'-P-C4' energy: -59.594 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -94.562 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -994.297508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.297508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.740389 (E_RNA) where: Base-Base interactions energy: -710.128 where: short stacking energy: -286.767 Base-Backbone interact. energy: -0.417 local terms energy: -284.195634 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -79.392 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -972.781859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.781859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.991282 (E_RNA) where: Base-Base interactions energy: -682.328 where: short stacking energy: -277.108 Base-Backbone interact. energy: -1.777 local terms energy: -289.885801 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -66.062 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -85.436 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -928.348092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.348092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.280437 (E_RNA) where: Base-Base interactions energy: -654.827 where: short stacking energy: -255.846 Base-Backbone interact. energy: 1.412 local terms energy: -276.865680 where: bonds (distance) C4'-P energy: -58.012 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -69.882 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -912.859322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.859322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.631368 (E_RNA) where: Base-Base interactions energy: -645.560 where: short stacking energy: -270.727 Base-Backbone interact. energy: -0.325 local terms energy: -269.746524 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -71.672 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -762.711329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.711329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.954745 (E_RNA) where: Base-Base interactions energy: -545.584 where: short stacking energy: -232.361 Base-Backbone interact. energy: 0.876 local terms energy: -218.246238 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -53.523 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -752.982544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.982544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.687956 (E_RNA) where: Base-Base interactions energy: -532.584 where: short stacking energy: -222.137 Base-Backbone interact. energy: 2.398 local terms energy: -223.502135 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -56.509 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -641.065766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.065766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.561401 (E_RNA) where: Base-Base interactions energy: -450.434 where: short stacking energy: -172.151 Base-Backbone interact. energy: 0.805 local terms energy: -194.932436 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1077.610762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.610762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.758348 (E_RNA) where: Base-Base interactions energy: -747.048 where: short stacking energy: -319.985 Base-Backbone interact. energy: -0.616 local terms energy: -330.094096 where: bonds (distance) C4'-P energy: -60.931 bonds (distance) P-C4' energy: -62.175 flat angles C4'-P-C4' energy: -67.078 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -94.257 Dist. restrs. and SS energy: 0.148 (S_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: 73 Temperature: 0.950000 Total energy: -1062.103952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.103952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.648845 (E_RNA) where: Base-Base interactions energy: -745.451 where: short stacking energy: -326.809 Base-Backbone interact. energy: -0.337 local terms energy: -316.860795 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -64.137 flat angles P-C4'-P energy: -45.001 tors. eta vs tors. theta energy: -100.269 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1013.645428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.645428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.139863 (E_RNA) where: Base-Base interactions energy: -708.176 where: short stacking energy: -285.318 Base-Backbone interact. energy: -0.235 local terms energy: -306.728440 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -62.004 flat angles C4'-P-C4' energy: -67.778 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -84.849 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -983.976633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.976633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.625733 (E_RNA) where: Base-Base interactions energy: -714.828 where: short stacking energy: -310.029 Base-Backbone interact. energy: -1.185 local terms energy: -268.612220 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -89.769 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -978.699439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.699439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.525182 (E_RNA) where: Base-Base interactions energy: -710.084 where: short stacking energy: -283.306 Base-Backbone interact. energy: -1.880 local terms energy: -270.561502 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -53.458 flat angles C4'-P-C4' energy: -60.522 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -76.418 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -971.458600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.458600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.838209 (E_RNA) where: Base-Base interactions energy: -682.943 where: short stacking energy: -275.784 Base-Backbone interact. energy: 2.300 local terms energy: -294.195087 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -66.888 flat angles P-C4'-P energy: -45.004 tors. eta vs tors. theta energy: -80.710 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -893.660629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.660629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.352602 (E_RNA) where: Base-Base interactions energy: -636.778 where: short stacking energy: -260.091 Base-Backbone interact. energy: 2.265 local terms energy: -260.838962 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -65.401 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -76.521 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -760.771520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.771520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.500708 (E_RNA) where: Base-Base interactions energy: -553.003 where: short stacking energy: -223.524 Base-Backbone interact. energy: 0.778 local terms energy: -209.276528 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -761.465698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.465698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.462631 (E_RNA) where: Base-Base interactions energy: -535.507 where: short stacking energy: -203.121 Base-Backbone interact. energy: 1.628 local terms energy: -231.583556 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -57.602 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -638.652961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.652961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.352028 (E_RNA) where: Base-Base interactions energy: -457.351 where: short stacking energy: -178.129 Base-Backbone interact. energy: 3.217 local terms energy: -186.217755 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1075.545627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.545627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.638153 (E_RNA) where: Base-Base interactions energy: -741.310 where: short stacking energy: -307.331 Base-Backbone interact. energy: -1.040 local terms energy: -333.288233 where: bonds (distance) C4'-P energy: -68.138 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -68.667 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -96.841 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1055.327743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.327743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.637942 (E_RNA) where: Base-Base interactions energy: -747.795 where: short stacking energy: -322.910 Base-Backbone interact. energy: 0.132 local terms energy: -307.975471 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -66.756 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -91.466 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1030.720932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.720932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.964724 (E_RNA) where: Base-Base interactions energy: -727.858 where: short stacking energy: -299.064 Base-Backbone interact. energy: -0.965 local terms energy: -304.141162 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -67.062 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -87.688 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1014.730897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.730897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.260348 (E_RNA) where: Base-Base interactions energy: -717.185 where: short stacking energy: -310.581 Base-Backbone interact. energy: -2.161 local terms energy: -295.914209 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -91.560 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -969.945035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.945035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.758657 (E_RNA) where: Base-Base interactions energy: -691.847 where: short stacking energy: -288.899 Base-Backbone interact. energy: -0.204 local terms energy: -279.707545 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -63.293 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -82.127 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -939.076945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.076945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.651302 (E_RNA) where: Base-Base interactions energy: -679.774 where: short stacking energy: -286.024 Base-Backbone interact. energy: 1.421 local terms energy: -264.298637 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -87.601 Dist. restrs. and SS energy: 3.574 (S_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: 74 Temperature: 1.200000 Total energy: -888.836105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.836105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.223292 (E_RNA) where: Base-Base interactions energy: -638.102 where: short stacking energy: -274.400 Base-Backbone interact. energy: -0.586 local terms energy: -253.535053 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -83.428 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -758.571868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.571868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.080567 (E_RNA) where: Base-Base interactions energy: -533.272 where: short stacking energy: -207.685 Base-Backbone interact. energy: 2.593 local terms energy: -228.401732 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -52.757 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -746.949768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.949768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.628157 (E_RNA) where: Base-Base interactions energy: -531.005 where: short stacking energy: -223.048 Base-Backbone interact. energy: 2.802 local terms energy: -219.425378 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -60.585 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -623.756073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.756073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.438871 (E_RNA) where: Base-Base interactions energy: -431.534 where: short stacking energy: -170.136 Base-Backbone interact. energy: 0.256 local terms energy: -201.160794 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1092.723442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.723442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.164406 (E_RNA) where: Base-Base interactions energy: -766.152 where: short stacking energy: -333.160 Base-Backbone interact. energy: -0.304 local terms energy: -327.708492 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -63.289 flat angles C4'-P-C4' energy: -70.489 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -98.627 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1055.183089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.183089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.326993 (E_RNA) where: Base-Base interactions energy: -736.310 where: short stacking energy: -309.345 Base-Backbone interact. energy: -1.114 local terms energy: -318.902924 where: bonds (distance) C4'-P energy: -63.020 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -69.129 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -89.740 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1018.639339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.639339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.186872 (E_RNA) where: Base-Base interactions energy: -720.181 where: short stacking energy: -312.699 Base-Backbone interact. energy: -0.529 local terms energy: -298.477291 where: bonds (distance) C4'-P energy: -58.846 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -62.766 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -90.866 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -995.186140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.186140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.232179 (E_RNA) where: Base-Base interactions energy: -724.595 where: short stacking energy: -284.732 Base-Backbone interact. energy: 0.938 local terms energy: -273.575287 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -79.491 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -957.440591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.440591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.166687 (E_RNA) where: Base-Base interactions energy: -669.066 where: short stacking energy: -287.193 Base-Backbone interact. energy: -0.548 local terms energy: -288.553282 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -88.907 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -934.950288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.950288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.940230 (E_RNA) where: Base-Base interactions energy: -661.890 where: short stacking energy: -264.432 Base-Backbone interact. energy: -2.328 local terms energy: -275.722489 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -82.456 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -880.018849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.018849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.939159 (E_RNA) where: Base-Base interactions energy: -634.774 where: short stacking energy: -258.845 Base-Backbone interact. energy: -0.958 local terms energy: -248.206402 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -59.071 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -73.647 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -736.410998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.410998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.096591 (E_RNA) where: Base-Base interactions energy: -508.147 where: short stacking energy: -213.135 Base-Backbone interact. energy: 0.934 local terms energy: -230.883987 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -55.777 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -751.510680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.510680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.053441 (E_RNA) where: Base-Base interactions energy: -529.985 where: short stacking energy: -209.379 Base-Backbone interact. energy: 1.012 local terms energy: -223.080209 where: bonds (distance) C4'-P energy: -55.999 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -57.478 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -642.423948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.423948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.581428 (E_RNA) where: Base-Base interactions energy: -449.580 where: short stacking energy: -181.946 Base-Backbone interact. energy: 1.848 local terms energy: -198.849218 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1062.185632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.185632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.261437 (E_RNA) where: Base-Base interactions energy: -759.731 where: short stacking energy: -307.913 Base-Backbone interact. energy: -0.926 local terms energy: -303.604395 where: bonds (distance) C4'-P energy: -60.967 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -61.054 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -86.855 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1060.689902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.689902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.455342 (E_RNA) where: Base-Base interactions energy: -761.831 where: short stacking energy: -319.401 Base-Backbone interact. energy: -0.255 local terms energy: -299.369502 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -57.133 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -101.183 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1036.892130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.892130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.211610 (E_RNA) where: Base-Base interactions energy: -726.388 where: short stacking energy: -297.165 Base-Backbone interact. energy: -0.911 local terms energy: -309.912788 where: bonds (distance) C4'-P energy: -59.731 bonds (distance) P-C4' energy: -60.207 flat angles C4'-P-C4' energy: -59.836 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -86.320 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -999.832074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.832074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.471822 (E_RNA) where: Base-Base interactions energy: -704.272 where: short stacking energy: -289.907 Base-Backbone interact. energy: -0.024 local terms energy: -297.176242 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -44.796 tors. eta vs tors. theta energy: -77.531 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -978.943406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.943406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.739325 (E_RNA) where: Base-Base interactions energy: -694.612 where: short stacking energy: -299.742 Base-Backbone interact. energy: -0.584 local terms energy: -284.543127 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -85.590 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -979.773136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.773136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.365514 (E_RNA) where: Base-Base interactions energy: -693.469 where: short stacking energy: -283.822 Base-Backbone interact. energy: -0.832 local terms energy: -286.064823 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -66.497 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -84.310 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -862.223316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.223316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.022303 (E_RNA) where: Base-Base interactions energy: -606.003 where: short stacking energy: -250.377 Base-Backbone interact. energy: -0.613 local terms energy: -258.407155 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -53.742 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -69.658 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -763.843816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.843816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.512224 (E_RNA) where: Base-Base interactions energy: -537.386 where: short stacking energy: -223.578 Base-Backbone interact. energy: 1.520 local terms energy: -228.645722 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -761.334466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.334466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.122910 (E_RNA) where: Base-Base interactions energy: -540.959 where: short stacking energy: -210.914 Base-Backbone interact. energy: 3.172 local terms energy: -225.336417 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -684.717899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.717899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.581316 (E_RNA) where: Base-Base interactions energy: -500.840 where: short stacking energy: -196.017 Base-Backbone interact. energy: -2.326 local terms energy: -189.414891 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1066.162765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.162765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.178187 (E_RNA) where: Base-Base interactions energy: -757.935 where: short stacking energy: -298.194 Base-Backbone interact. energy: -1.346 local terms energy: -307.897075 where: bonds (distance) C4'-P energy: -54.801 bonds (distance) P-C4' energy: -57.214 flat angles C4'-P-C4' energy: -63.575 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -88.881 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1051.762698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.762698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.087359 (E_RNA) where: Base-Base interactions energy: -734.489 where: short stacking energy: -308.870 Base-Backbone interact. energy: 0.585 local terms energy: -319.183276 where: bonds (distance) C4'-P energy: -59.809 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -64.399 flat angles P-C4'-P energy: -45.053 tors. eta vs tors. theta energy: -92.781 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1047.569251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.569251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.341187 (E_RNA) where: Base-Base interactions energy: -743.483 where: short stacking energy: -313.050 Base-Backbone interact. energy: -0.930 local terms energy: -304.928525 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -58.862 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -98.246 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -992.965509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.965509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.727494 (E_RNA) where: Base-Base interactions energy: -716.380 where: short stacking energy: -292.897 Base-Backbone interact. energy: 2.754 local terms energy: -280.101152 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -58.862 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -83.909 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -979.138678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.138678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.675756 (E_RNA) where: Base-Base interactions energy: -688.665 where: short stacking energy: -278.739 Base-Backbone interact. energy: -0.985 local terms energy: -290.025882 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -57.869 flat angles C4'-P-C4' energy: -60.661 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -83.189 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -947.714620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.714620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.937658 (E_RNA) where: Base-Base interactions energy: -682.489 where: short stacking energy: -260.188 Base-Backbone interact. energy: 0.713 local terms energy: -266.162001 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -70.513 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -882.001756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.001756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.011920 (E_RNA) where: Base-Base interactions energy: -617.052 where: short stacking energy: -270.656 Base-Backbone interact. energy: -0.081 local terms energy: -267.878745 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -74.207 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -780.489815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.489815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.345316 (E_RNA) where: Base-Base interactions energy: -557.124 where: short stacking energy: -207.183 Base-Backbone interact. energy: 2.991 local terms energy: -227.212413 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -59.812 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -742.831929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.831929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.084127 (E_RNA) where: Base-Base interactions energy: -507.974 where: short stacking energy: -211.436 Base-Backbone interact. energy: -0.901 local terms energy: -234.209686 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -691.780266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.780266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.421036 (E_RNA) where: Base-Base interactions energy: -521.291 where: short stacking energy: -183.969 Base-Backbone interact. energy: -1.127 local terms energy: -177.003599 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 7.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1065.850479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.850479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.193504 (E_RNA) where: Base-Base interactions energy: -760.969 where: short stacking energy: -312.656 Base-Backbone interact. energy: 1.086 local terms energy: -308.310788 where: bonds (distance) C4'-P energy: -59.898 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -61.243 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -86.940 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1049.515303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.515303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.707912 (E_RNA) where: Base-Base interactions energy: -760.494 where: short stacking energy: -300.048 Base-Backbone interact. energy: 0.829 local terms energy: -290.043116 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -60.070 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -91.178 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1010.822484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.822484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.195317 (E_RNA) where: Base-Base interactions energy: -708.406 where: short stacking energy: -295.493 Base-Backbone interact. energy: -1.229 local terms energy: -302.559694 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -57.881 flat angles P-C4'-P energy: -52.337 tors. eta vs tors. theta energy: -88.336 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1045.415152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.415152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.728252 (E_RNA) where: Base-Base interactions energy: -753.353 where: short stacking energy: -325.918 Base-Backbone interact. energy: -0.380 local terms energy: -292.995302 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -101.807 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -978.807886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.807886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.336518 (E_RNA) where: Base-Base interactions energy: -705.570 where: short stacking energy: -291.901 Base-Backbone interact. energy: 5.294 local terms energy: -279.060208 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -61.946 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -79.835 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -946.155129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.155129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.222955 (E_RNA) where: Base-Base interactions energy: -688.847 where: short stacking energy: -281.523 Base-Backbone interact. energy: -0.524 local terms energy: -257.852098 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -85.426 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -892.587718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.587718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.228258 (E_RNA) where: Base-Base interactions energy: -630.093 where: short stacking energy: -258.018 Base-Backbone interact. energy: -1.563 local terms energy: -262.571768 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -57.912 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -75.318 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -769.695685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.695685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.209440 (E_RNA) where: Base-Base interactions energy: -542.665 where: short stacking energy: -214.037 Base-Backbone interact. energy: 1.740 local terms energy: -231.283900 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -63.369 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -822.011948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.011948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.436180 (E_RNA) where: Base-Base interactions energy: -582.611 where: short stacking energy: -240.819 Base-Backbone interact. energy: 0.550 local terms energy: -240.375708 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -63.010 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -677.786926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.786926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.729958 (E_RNA) where: Base-Base interactions energy: -477.040 where: short stacking energy: -197.193 Base-Backbone interact. energy: -0.111 local terms energy: -203.579199 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1062.521375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.521375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.387148 (E_RNA) where: Base-Base interactions energy: -759.436 where: short stacking energy: -317.729 Base-Backbone interact. energy: -0.849 local terms energy: -304.102826 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -68.643 flat angles P-C4'-P energy: -44.317 tors. eta vs tors. theta energy: -87.690 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1063.121484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.121484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.570821 (E_RNA) where: Base-Base interactions energy: -737.444 where: short stacking energy: -303.414 Base-Backbone interact. energy: -0.060 local terms energy: -326.066681 where: bonds (distance) C4'-P energy: -58.779 bonds (distance) P-C4' energy: -61.688 flat angles C4'-P-C4' energy: -68.520 flat angles P-C4'-P energy: -46.059 tors. eta vs tors. theta energy: -91.021 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1023.580097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.580097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.593162 (E_RNA) where: Base-Base interactions energy: -722.231 where: short stacking energy: -300.748 Base-Backbone interact. energy: -0.894 local terms energy: -302.468370 where: bonds (distance) C4'-P energy: -55.073 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -87.244 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1013.142933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.142933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.707962 (E_RNA) where: Base-Base interactions energy: -718.887 where: short stacking energy: -312.150 Base-Backbone interact. energy: 0.035 local terms energy: -295.855396 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -60.950 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -92.676 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -969.462173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.462173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.901342 (E_RNA) where: Base-Base interactions energy: -702.437 where: short stacking energy: -274.049 Base-Backbone interact. energy: 3.272 local terms energy: -270.736977 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -79.500 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -955.370796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.370796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.364504 (E_RNA) where: Base-Base interactions energy: -671.016 where: short stacking energy: -276.946 Base-Backbone interact. energy: 0.023 local terms energy: -285.371570 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -55.158 flat angles C4'-P-C4' energy: -66.151 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -86.949 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -877.767578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.767578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.154374 (E_RNA) where: Base-Base interactions energy: -600.137 where: short stacking energy: -256.353 Base-Backbone interact. energy: -1.500 local terms energy: -277.517108 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -58.942 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -77.749 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -801.448157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.448157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.460563 (E_RNA) where: Base-Base interactions energy: -566.841 where: short stacking energy: -228.121 Base-Backbone interact. energy: 2.960 local terms energy: -238.578870 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -767.037492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.037492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.535132 (E_RNA) where: Base-Base interactions energy: -535.900 where: short stacking energy: -222.435 Base-Backbone interact. energy: -0.471 local terms energy: -232.164523 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -53.288 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -649.370714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.370714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.717504 (E_RNA) where: Base-Base interactions energy: -446.312 where: short stacking energy: -194.720 Base-Backbone interact. energy: 7.153 local terms energy: -217.559454 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1052.308256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.308256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.709943 (E_RNA) where: Base-Base interactions energy: -767.177 where: short stacking energy: -311.817 Base-Backbone interact. energy: -0.417 local terms energy: -286.115381 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -62.456 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -90.489 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1049.247739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.247739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.096314 (E_RNA) where: Base-Base interactions energy: -740.425 where: short stacking energy: -318.138 Base-Backbone interact. energy: -0.039 local terms energy: -309.631807 where: bonds (distance) C4'-P energy: -53.760 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -64.205 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -95.760 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1029.672632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.672632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.819975 (E_RNA) where: Base-Base interactions energy: -725.400 where: short stacking energy: -312.724 Base-Backbone interact. energy: -0.399 local terms energy: -304.021517 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -68.126 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -93.618 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1001.190342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.190342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.127308 (E_RNA) where: Base-Base interactions energy: -709.076 where: short stacking energy: -278.493 Base-Backbone interact. energy: 0.625 local terms energy: -293.676548 where: bonds (distance) C4'-P energy: -54.680 bonds (distance) P-C4' energy: -52.497 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -84.561 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -965.996394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.996394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.718541 (E_RNA) where: Base-Base interactions energy: -677.118 where: short stacking energy: -271.062 Base-Backbone interact. energy: -1.092 local terms energy: -288.508464 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -81.329 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -945.471045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.471045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.220128 (E_RNA) where: Base-Base interactions energy: -672.494 where: short stacking energy: -259.437 Base-Backbone interact. energy: -1.004 local terms energy: -272.722364 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -60.627 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -76.405 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -853.080036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.080036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.881200 (E_RNA) where: Base-Base interactions energy: -615.438 where: short stacking energy: -251.012 Base-Backbone interact. energy: 0.973 local terms energy: -239.416645 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -62.676 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -802.009210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.009210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.806812 (E_RNA) where: Base-Base interactions energy: -566.505 where: short stacking energy: -241.597 Base-Backbone interact. energy: -0.967 local terms energy: -235.334510 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -64.209 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -746.407354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.407354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.669854 (E_RNA) where: Base-Base interactions energy: -523.844 where: short stacking energy: -185.472 Base-Backbone interact. energy: 1.112 local terms energy: -224.938453 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -56.506 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -683.032388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.032388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.383182 (E_RNA) where: Base-Base interactions energy: -502.208 where: short stacking energy: -201.461 Base-Backbone interact. energy: -1.889 local terms energy: -187.286146 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1044.352167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.352167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.261458 (E_RNA) where: Base-Base interactions energy: -742.062 where: short stacking energy: -305.815 Base-Backbone interact. energy: 1.234 local terms energy: -306.433770 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -65.173 flat angles P-C4'-P energy: -42.357 tors. eta vs tors. theta energy: -86.690 Dist. restrs. and SS energy: 2.909 (S_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: 81 Temperature: 0.950000 Total energy: -1075.192140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.192140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.430834 (E_RNA) where: Base-Base interactions energy: -746.050 where: short stacking energy: -332.499 Base-Backbone interact. energy: 0.975 local terms energy: -330.356490 where: bonds (distance) C4'-P energy: -61.074 bonds (distance) P-C4' energy: -53.126 flat angles C4'-P-C4' energy: -64.773 flat angles P-C4'-P energy: -50.515 tors. eta vs tors. theta energy: -100.868 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1035.577292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.577292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.373050 (E_RNA) where: Base-Base interactions energy: -713.402 where: short stacking energy: -290.710 Base-Backbone interact. energy: -1.226 local terms energy: -321.745284 where: bonds (distance) C4'-P energy: -65.283 bonds (distance) P-C4' energy: -57.551 flat angles C4'-P-C4' energy: -61.945 flat angles P-C4'-P energy: -45.688 tors. eta vs tors. theta energy: -91.279 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -990.530700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.530700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.338931 (E_RNA) where: Base-Base interactions energy: -693.891 where: short stacking energy: -290.057 Base-Backbone interact. energy: 0.156 local terms energy: -299.604745 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -56.021 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -43.563 tors. eta vs tors. theta energy: -85.652 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -951.333831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.333831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.925864 (E_RNA) where: Base-Base interactions energy: -666.696 where: short stacking energy: -272.046 Base-Backbone interact. energy: -0.049 local terms energy: -285.180841 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -57.897 flat angles C4'-P-C4' energy: -61.506 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -77.542 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -881.456318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.456318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.029594 (E_RNA) where: Base-Base interactions energy: -619.920 where: short stacking energy: -255.021 Base-Backbone interact. energy: -1.457 local terms energy: -260.652558 where: bonds (distance) C4'-P energy: -52.304 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -67.447 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -944.994695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.994695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.645249 (E_RNA) where: Base-Base interactions energy: -663.714 where: short stacking energy: -283.967 Base-Backbone interact. energy: -0.322 local terms energy: -281.609905 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -92.030 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -798.136545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.136545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.853245 (E_RNA) where: Base-Base interactions energy: -566.728 where: short stacking energy: -215.135 Base-Backbone interact. energy: -1.922 local terms energy: -230.203462 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -724.050385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.050385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.481706 (E_RNA) where: Base-Base interactions energy: -517.458 where: short stacking energy: -217.115 Base-Backbone interact. energy: -0.125 local terms energy: -207.898967 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -655.177187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.177187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.778471 (E_RNA) where: Base-Base interactions energy: -475.515 where: short stacking energy: -198.817 Base-Backbone interact. energy: -1.306 local terms energy: -181.958056 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1085.878393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.878393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.138537 (E_RNA) where: Base-Base interactions energy: -747.521 where: short stacking energy: -320.307 Base-Backbone interact. energy: 0.814 local terms energy: -339.431551 where: bonds (distance) C4'-P energy: -59.967 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -69.333 flat angles P-C4'-P energy: -51.275 tors. eta vs tors. theta energy: -100.379 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1027.105437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.105437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.846037 (E_RNA) where: Base-Base interactions energy: -728.815 where: short stacking energy: -288.952 Base-Backbone interact. energy: -0.574 local terms energy: -298.457494 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -60.539 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -85.209 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1006.534283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.534283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.452287 (E_RNA) where: Base-Base interactions energy: -724.668 where: short stacking energy: -306.445 Base-Backbone interact. energy: 0.537 local terms energy: -284.321590 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -90.285 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1030.574568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.574568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.005344 (E_RNA) where: Base-Base interactions energy: -728.344 where: short stacking energy: -290.411 Base-Backbone interact. energy: -1.265 local terms energy: -301.396161 where: bonds (distance) C4'-P energy: -55.992 bonds (distance) P-C4' energy: -57.525 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -44.592 tors. eta vs tors. theta energy: -82.054 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -955.988588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.988588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.274416 (E_RNA) where: Base-Base interactions energy: -683.180 where: short stacking energy: -278.636 Base-Backbone interact. energy: 2.437 local terms energy: -276.531137 where: bonds (distance) C4'-P energy: -54.036 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -47.935 tors. eta vs tors. theta energy: -74.622 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -880.705467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.705467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.647160 (E_RNA) where: Base-Base interactions energy: -622.424 where: short stacking energy: -243.916 Base-Backbone interact. energy: -1.342 local terms energy: -257.881152 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -55.383 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -72.167 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -928.336141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.336141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.800468 (E_RNA) where: Base-Base interactions energy: -673.136 where: short stacking energy: -270.681 Base-Backbone interact. energy: -0.934 local terms energy: -255.730283 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -56.036 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -87.770 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -865.744834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.744834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.577620 (E_RNA) where: Base-Base interactions energy: -629.819 where: short stacking energy: -263.140 Base-Backbone interact. energy: 1.234 local terms energy: -237.992932 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -68.666 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -695.550999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.550999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.423155 (E_RNA) where: Base-Base interactions energy: -474.030 where: short stacking energy: -176.670 Base-Backbone interact. energy: 1.861 local terms energy: -230.253597 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 6.872 (S_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: 82 Temperature: 1.350000 Total energy: -672.417175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.417175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.514027 (E_RNA) where: Base-Base interactions energy: -483.793 where: short stacking energy: -184.020 Base-Backbone interact. energy: 3.814 local terms energy: -198.534361 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1095.173881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.173881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.063893 (E_RNA) where: Base-Base interactions energy: -770.306 where: short stacking energy: -337.062 Base-Backbone interact. energy: -0.186 local terms energy: -325.571703 where: bonds (distance) C4'-P energy: -57.912 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -62.227 flat angles P-C4'-P energy: -48.194 tors. eta vs tors. theta energy: -100.549 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1042.910790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.910790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.613541 (E_RNA) where: Base-Base interactions energy: -742.487 where: short stacking energy: -302.973 Base-Backbone interact. energy: -1.129 local terms energy: -300.997727 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -65.207 flat angles P-C4'-P energy: -46.770 tors. eta vs tors. theta energy: -88.164 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1012.668457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.668457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.690528 (E_RNA) where: Base-Base interactions energy: -709.900 where: short stacking energy: -300.136 Base-Backbone interact. energy: -1.163 local terms energy: -302.628119 where: bonds (distance) C4'-P energy: -59.020 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -64.213 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -89.023 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1031.207593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.207593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.855472 (E_RNA) where: Base-Base interactions energy: -727.786 where: short stacking energy: -302.799 Base-Backbone interact. energy: -1.076 local terms energy: -303.993431 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -56.949 flat angles C4'-P-C4' energy: -62.007 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -92.231 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -968.320051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.320051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.802973 (E_RNA) where: Base-Base interactions energy: -680.451 where: short stacking energy: -278.153 Base-Backbone interact. energy: -0.804 local terms energy: -287.547635 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -62.140 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -85.842 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -971.634903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.634903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.829678 (E_RNA) where: Base-Base interactions energy: -682.550 where: short stacking energy: -288.976 Base-Backbone interact. energy: 1.773 local terms energy: -291.052020 where: bonds (distance) C4'-P energy: -56.194 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -61.094 flat angles P-C4'-P energy: -43.223 tors. eta vs tors. theta energy: -84.663 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -908.695892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.695892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.181285 (E_RNA) where: Base-Base interactions energy: -650.297 where: short stacking energy: -263.384 Base-Backbone interact. energy: 1.641 local terms energy: -260.525006 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -75.391 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -874.609259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.609259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.177612 (E_RNA) where: Base-Base interactions energy: -628.880 where: short stacking energy: -249.075 Base-Backbone interact. energy: -0.746 local terms energy: -245.551862 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -68.376 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -705.493019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.493019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.355474 (E_RNA) where: Base-Base interactions energy: -494.986 where: short stacking energy: -197.754 Base-Backbone interact. energy: -1.560 local terms energy: -211.809021 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -658.635288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.635288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.486525 (E_RNA) where: Base-Base interactions energy: -476.592 where: short stacking energy: -199.165 Base-Backbone interact. energy: 3.118 local terms energy: -190.012515 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1096.491657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.491657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.707726 (E_RNA) where: Base-Base interactions energy: -772.669 where: short stacking energy: -333.739 Base-Backbone interact. energy: -0.962 local terms energy: -324.076995 where: bonds (distance) C4'-P energy: -58.695 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -69.259 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -96.953 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1050.588047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.588047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.377962 (E_RNA) where: Base-Base interactions energy: -735.886 where: short stacking energy: -301.589 Base-Backbone interact. energy: -0.956 local terms energy: -314.535645 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -60.341 flat angles C4'-P-C4' energy: -63.996 flat angles P-C4'-P energy: -51.315 tors. eta vs tors. theta energy: -83.902 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1054.588496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.588496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.777959 (E_RNA) where: Base-Base interactions energy: -760.275 where: short stacking energy: -310.682 Base-Backbone interact. energy: 0.309 local terms energy: -295.811780 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -61.655 flat angles P-C4'-P energy: -39.996 tors. eta vs tors. theta energy: -90.963 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1002.320205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.320205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.494406 (E_RNA) where: Base-Base interactions energy: -715.779 where: short stacking energy: -287.970 Base-Backbone interact. energy: 2.295 local terms energy: -290.010333 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -65.240 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -78.506 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -993.633458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.633458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.410904 (E_RNA) where: Base-Base interactions energy: -701.150 where: short stacking energy: -277.701 Base-Backbone interact. energy: -1.654 local terms energy: -291.606959 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -57.608 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -89.087 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -959.503607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.503607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.799992 (E_RNA) where: Base-Base interactions energy: -690.083 where: short stacking energy: -282.198 Base-Backbone interact. energy: -1.212 local terms energy: -268.504969 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -84.213 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -884.787779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.787779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.235673 (E_RNA) where: Base-Base interactions energy: -606.696 where: short stacking energy: -261.909 Base-Backbone interact. energy: -0.504 local terms energy: -279.035430 where: bonds (distance) C4'-P energy: -57.488 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -49.242 tors. eta vs tors. theta energy: -65.350 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -917.392352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.392352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.248057 (E_RNA) where: Base-Base interactions energy: -639.324 where: short stacking energy: -278.930 Base-Backbone interact. energy: -0.930 local terms energy: -277.993923 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -77.820 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -708.161674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.161674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.140072 (E_RNA) where: Base-Base interactions energy: -470.835 where: short stacking energy: -205.408 Base-Backbone interact. energy: -2.503 local terms energy: -237.802578 where: bonds (distance) C4'-P energy: -53.465 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -699.326438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.326438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.602076 (E_RNA) where: Base-Base interactions energy: -498.445 where: short stacking energy: -192.329 Base-Backbone interact. energy: -0.124 local terms energy: -202.032572 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1093.121235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.121235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.349061 (E_RNA) where: Base-Base interactions energy: -761.373 where: short stacking energy: -312.555 Base-Backbone interact. energy: -0.971 local terms energy: -331.004525 where: bonds (distance) C4'-P energy: -58.938 bonds (distance) P-C4' energy: -63.090 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -46.098 tors. eta vs tors. theta energy: -101.460 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1066.525872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.525872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.574493 (E_RNA) where: Base-Base interactions energy: -754.657 where: short stacking energy: -318.882 Base-Backbone interact. energy: -0.939 local terms energy: -311.978370 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -59.720 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -42.416 tors. eta vs tors. theta energy: -98.928 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1016.904475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.904475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.641299 (E_RNA) where: Base-Base interactions energy: -726.788 where: short stacking energy: -290.062 Base-Backbone interact. energy: -1.329 local terms energy: -290.524276 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -58.653 flat angles C4'-P-C4' energy: -61.214 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -89.216 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -988.125751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.125751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.560311 (E_RNA) where: Base-Base interactions energy: -696.782 where: short stacking energy: -293.017 Base-Backbone interact. energy: -1.039 local terms energy: -291.738925 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -57.215 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -84.123 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -983.659707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.659707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.344843 (E_RNA) where: Base-Base interactions energy: -694.631 where: short stacking energy: -291.837 Base-Backbone interact. energy: -0.336 local terms energy: -289.377126 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -63.723 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -81.969 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -924.643231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.643231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.905314 (E_RNA) where: Base-Base interactions energy: -658.329 where: short stacking energy: -257.127 Base-Backbone interact. energy: -1.405 local terms energy: -265.171490 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -80.127 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -919.893129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.893129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.561246 (E_RNA) where: Base-Base interactions energy: -674.321 where: short stacking energy: -273.017 Base-Backbone interact. energy: -1.785 local terms energy: -244.455453 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -72.169 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -903.342169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.342169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.246877 (E_RNA) where: Base-Base interactions energy: -659.273 where: short stacking energy: -254.825 Base-Backbone interact. energy: -0.335 local terms energy: -244.639597 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -67.180 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -702.376022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.376022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.419920 (E_RNA) where: Base-Base interactions energy: -465.890 where: short stacking energy: -215.334 Base-Backbone interact. energy: 0.172 local terms energy: -241.701787 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -52.443 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -56.270 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -703.287367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.287367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.018869 (E_RNA) where: Base-Base interactions energy: -510.650 where: short stacking energy: -187.413 Base-Backbone interact. energy: -1.438 local terms energy: -194.930211 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1081.059793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.059793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.905590 (E_RNA) where: Base-Base interactions energy: -758.035 where: short stacking energy: -326.895 Base-Backbone interact. energy: -0.636 local terms energy: -323.234866 where: bonds (distance) C4'-P energy: -59.268 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -63.540 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -101.551 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1063.447413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.447413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.126942 (E_RNA) where: Base-Base interactions energy: -736.616 where: short stacking energy: -314.122 Base-Backbone interact. energy: -0.922 local terms energy: -326.589060 where: bonds (distance) C4'-P energy: -58.735 bonds (distance) P-C4' energy: -62.146 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -47.485 tors. eta vs tors. theta energy: -98.510 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1031.850346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.850346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.741360 (E_RNA) where: Base-Base interactions energy: -745.540 where: short stacking energy: -316.264 Base-Backbone interact. energy: -0.361 local terms energy: -289.840387 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -86.322 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -997.924400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.924400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.269036 (E_RNA) where: Base-Base interactions energy: -710.329 where: short stacking energy: -299.936 Base-Backbone interact. energy: 3.116 local terms energy: -294.055252 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -64.006 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -89.082 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -952.041567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.041567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.585600 (E_RNA) where: Base-Base interactions energy: -679.349 where: short stacking energy: -270.978 Base-Backbone interact. energy: -1.538 local terms energy: -271.698926 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -84.499 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -974.387134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.387134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.108182 (E_RNA) where: Base-Base interactions energy: -687.782 where: short stacking energy: -285.251 Base-Backbone interact. energy: -0.671 local terms energy: -286.655477 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -89.029 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -911.851609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.851609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.630990 (E_RNA) where: Base-Base interactions energy: -668.851 where: short stacking energy: -258.840 Base-Backbone interact. energy: -0.928 local terms energy: -242.851372 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -75.250 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -877.691398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.691398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.992571 (E_RNA) where: Base-Base interactions energy: -622.506 where: short stacking energy: -256.350 Base-Backbone interact. energy: 0.067 local terms energy: -256.553648 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -61.196 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -84.175 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -665.064072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.064072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.937345 (E_RNA) where: Base-Base interactions energy: -477.797 where: short stacking energy: -203.809 Base-Backbone interact. energy: 1.304 local terms energy: -197.444793 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -60.693 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 8.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -662.981046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.981046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.533794 (E_RNA) where: Base-Base interactions energy: -466.280 where: short stacking energy: -198.102 Base-Backbone interact. energy: -0.331 local terms energy: -198.923179 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1108.722958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.722958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.033079 (E_RNA) where: Base-Base interactions energy: -766.045 where: short stacking energy: -321.699 Base-Backbone interact. energy: -0.714 local terms energy: -342.273899 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -70.841 flat angles C4'-P-C4' energy: -67.987 flat angles P-C4'-P energy: -49.647 tors. eta vs tors. theta energy: -101.805 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1029.564319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.564319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.105714 (E_RNA) where: Base-Base interactions energy: -721.586 where: short stacking energy: -298.904 Base-Backbone interact. energy: -0.638 local terms energy: -308.881587 where: bonds (distance) C4'-P energy: -55.994 bonds (distance) P-C4' energy: -57.703 flat angles C4'-P-C4' energy: -66.471 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -87.662 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1055.073213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.073213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.584495 (E_RNA) where: Base-Base interactions energy: -748.442 where: short stacking energy: -300.653 Base-Backbone interact. energy: -1.080 local terms energy: -306.062969 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -65.603 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -93.634 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -987.381773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.381773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.545010 (E_RNA) where: Base-Base interactions energy: -695.047 where: short stacking energy: -293.199 Base-Backbone interact. energy: -0.001 local terms energy: -293.496159 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -95.475 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -953.343988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.343988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.215784 (E_RNA) where: Base-Base interactions energy: -683.751 where: short stacking energy: -267.430 Base-Backbone interact. energy: -0.971 local terms energy: -269.493961 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -74.863 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -991.011601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.011601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.926050 (E_RNA) where: Base-Base interactions energy: -693.585 where: short stacking energy: -295.542 Base-Backbone interact. energy: -1.177 local terms energy: -298.164504 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -59.168 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -94.839 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -901.355578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.355578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.711135 (E_RNA) where: Base-Base interactions energy: -672.793 where: short stacking energy: -265.562 Base-Backbone interact. energy: -1.248 local terms energy: -227.669690 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -68.066 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -909.521310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.521310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.356172 (E_RNA) where: Base-Base interactions energy: -668.193 where: short stacking energy: -261.512 Base-Backbone interact. energy: -0.646 local terms energy: -241.517304 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -71.886 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -666.071789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.071789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.955450 (E_RNA) where: Base-Base interactions energy: -458.749 where: short stacking energy: -180.958 Base-Backbone interact. energy: 1.001 local terms energy: -216.207877 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 7.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -705.725575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.725575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.168334 (E_RNA) where: Base-Base interactions energy: -484.489 where: short stacking energy: -204.250 Base-Backbone interact. energy: -1.760 local terms energy: -226.919467 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1090.716454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.716454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.180408 (E_RNA) where: Base-Base interactions energy: -769.654 where: short stacking energy: -315.434 Base-Backbone interact. energy: -1.328 local terms energy: -320.198664 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -65.955 flat angles C4'-P-C4' energy: -64.292 flat angles P-C4'-P energy: -44.743 tors. eta vs tors. theta energy: -96.066 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1026.329847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.329847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.521090 (E_RNA) where: Base-Base interactions energy: -721.267 where: short stacking energy: -287.424 Base-Backbone interact. energy: -0.730 local terms energy: -305.524628 where: bonds (distance) C4'-P energy: -57.516 bonds (distance) P-C4' energy: -63.105 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -84.131 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1042.429579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.429579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.922030 (E_RNA) where: Base-Base interactions energy: -735.197 where: short stacking energy: -311.848 Base-Backbone interact. energy: -0.256 local terms energy: -307.468267 where: bonds (distance) C4'-P energy: -59.020 bonds (distance) P-C4' energy: -56.230 flat angles C4'-P-C4' energy: -62.338 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -91.899 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -981.491692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.491692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.489924 (E_RNA) where: Base-Base interactions energy: -699.171 where: short stacking energy: -286.212 Base-Backbone interact. energy: 0.573 local terms energy: -284.891192 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -63.962 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -89.533 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -980.358390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.358390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.194430 (E_RNA) where: Base-Base interactions energy: -686.461 where: short stacking energy: -295.138 Base-Backbone interact. energy: -0.856 local terms energy: -294.876906 where: bonds (distance) C4'-P energy: -56.485 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -66.875 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -91.405 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -951.889688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.889688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.105912 (E_RNA) where: Base-Base interactions energy: -669.151 where: short stacking energy: -261.628 Base-Backbone interact. energy: -2.261 local terms energy: -280.694047 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -59.816 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -84.218 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -922.332972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.332972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.268814 (E_RNA) where: Base-Base interactions energy: -665.992 where: short stacking energy: -262.025 Base-Backbone interact. energy: 0.045 local terms energy: -257.321283 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -62.687 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -67.026 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -883.914393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.914393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.236508 (E_RNA) where: Base-Base interactions energy: -636.954 where: short stacking energy: -246.413 Base-Backbone interact. energy: 0.090 local terms energy: -247.372915 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -70.814 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -702.078384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.078384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.105018 (E_RNA) where: Base-Base interactions energy: -487.470 where: short stacking energy: -203.851 Base-Backbone interact. energy: -0.656 local terms energy: -222.978580 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -45.806 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 9.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -647.372280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.372280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.520295 (E_RNA) where: Base-Base interactions energy: -463.280 where: short stacking energy: -197.439 Base-Backbone interact. energy: 1.009 local terms energy: -190.249252 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1078.521552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.521552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.943451 (E_RNA) where: Base-Base interactions energy: -750.820 where: short stacking energy: -315.227 Base-Backbone interact. energy: -0.730 local terms energy: -327.394176 where: bonds (distance) C4'-P energy: -60.922 bonds (distance) P-C4' energy: -60.820 flat angles C4'-P-C4' energy: -65.102 flat angles P-C4'-P energy: -46.699 tors. eta vs tors. theta energy: -93.852 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1069.676110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.676110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.130973 (E_RNA) where: Base-Base interactions energy: -738.270 where: short stacking energy: -307.813 Base-Backbone interact. energy: -1.461 local terms energy: -330.399303 where: bonds (distance) C4'-P energy: -62.895 bonds (distance) P-C4' energy: -56.691 flat angles C4'-P-C4' energy: -62.225 flat angles P-C4'-P energy: -53.275 tors. eta vs tors. theta energy: -95.314 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1015.096228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.096228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.644361 (E_RNA) where: Base-Base interactions energy: -710.450 where: short stacking energy: -296.068 Base-Backbone interact. energy: 1.927 local terms energy: -309.121291 where: bonds (distance) C4'-P energy: -55.626 bonds (distance) P-C4' energy: -57.844 flat angles C4'-P-C4' energy: -65.936 flat angles P-C4'-P energy: -45.416 tors. eta vs tors. theta energy: -84.300 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -985.410823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.410823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.255261 (E_RNA) where: Base-Base interactions energy: -708.284 where: short stacking energy: -294.043 Base-Backbone interact. energy: -0.418 local terms energy: -278.552950 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -61.983 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -86.885 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -999.293746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.293746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.128810 (E_RNA) where: Base-Base interactions energy: -732.252 where: short stacking energy: -302.710 Base-Backbone interact. energy: -0.073 local terms energy: -267.804010 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -38.327 tors. eta vs tors. theta energy: -89.548 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -946.577900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.577900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.962584 (E_RNA) where: Base-Base interactions energy: -670.762 where: short stacking energy: -271.675 Base-Backbone interact. energy: -1.062 local terms energy: -275.137982 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -82.875 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -911.341722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.341722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.287152 (E_RNA) where: Base-Base interactions energy: -643.097 where: short stacking energy: -255.510 Base-Backbone interact. energy: -1.428 local terms energy: -267.761972 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -66.481 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -877.942741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.942741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.795501 (E_RNA) where: Base-Base interactions energy: -631.650 where: short stacking energy: -232.498 Base-Backbone interact. energy: -0.982 local terms energy: -246.164054 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -59.590 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -61.270 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -705.680620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.680620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.025368 (E_RNA) where: Base-Base interactions energy: -510.679 where: short stacking energy: -212.601 Base-Backbone interact. energy: 0.344 local terms energy: -201.690931 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -59.506 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -646.220292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.220292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.126841 (E_RNA) where: Base-Base interactions energy: -468.585 where: short stacking energy: -185.929 Base-Backbone interact. energy: 1.961 local terms energy: -180.502860 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1072.294970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.294970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.453377 (E_RNA) where: Base-Base interactions energy: -749.873 where: short stacking energy: -320.842 Base-Backbone interact. energy: 1.207 local terms energy: -323.787364 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -70.237 flat angles P-C4'-P energy: -50.434 tors. eta vs tors. theta energy: -96.936 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1047.427394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.427394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.131627 (E_RNA) where: Base-Base interactions energy: -750.738 where: short stacking energy: -312.664 Base-Backbone interact. energy: -0.548 local terms energy: -296.845384 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -58.676 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -87.217 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1030.918101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.918101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.082104 (E_RNA) where: Base-Base interactions energy: -730.323 where: short stacking energy: -302.563 Base-Backbone interact. energy: 2.356 local terms energy: -304.114649 where: bonds (distance) C4'-P energy: -56.560 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -62.601 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -86.150 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -977.872194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.872194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.150899 (E_RNA) where: Base-Base interactions energy: -689.924 where: short stacking energy: -282.758 Base-Backbone interact. energy: 0.594 local terms energy: -289.820761 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -56.781 flat angles C4'-P-C4' energy: -63.426 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -80.050 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -996.789729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.789729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.148766 (E_RNA) where: Base-Base interactions energy: -698.596 where: short stacking energy: -293.197 Base-Backbone interact. energy: 2.023 local terms energy: -301.575584 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -62.671 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -94.707 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -954.970629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.970629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.951394 (E_RNA) where: Base-Base interactions energy: -673.271 where: short stacking energy: -270.277 Base-Backbone interact. energy: -0.860 local terms energy: -281.820317 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -80.516 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -907.296603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.296603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.453073 (E_RNA) where: Base-Base interactions energy: -657.247 where: short stacking energy: -266.056 Base-Backbone interact. energy: -0.529 local terms energy: -249.676737 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -43.830 tors. eta vs tors. theta energy: -72.895 Dist. restrs. and SS energy: 0.156 (S_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: 90 Temperature: 1.250000 Total energy: -902.730473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.730473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.751162 (E_RNA) where: Base-Base interactions energy: -619.916 where: short stacking energy: -245.905 Base-Backbone interact. energy: -0.464 local terms energy: -283.371552 where: bonds (distance) C4'-P energy: -49.203 bonds (distance) P-C4' energy: -64.107 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -43.520 tors. eta vs tors. theta energy: -69.335 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -735.814290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.814290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.015670 (E_RNA) where: Base-Base interactions energy: -520.573 where: short stacking energy: -225.121 Base-Backbone interact. energy: 1.608 local terms energy: -221.050594 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -56.183 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -688.222048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.222048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.614008 (E_RNA) where: Base-Base interactions energy: -481.218 where: short stacking energy: -197.259 Base-Backbone interact. energy: -0.637 local terms energy: -208.758339 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1081.070470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.070470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.407844 (E_RNA) where: Base-Base interactions energy: -753.661 where: short stacking energy: -312.480 Base-Backbone interact. energy: -0.298 local terms energy: -327.449129 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -58.571 flat angles C4'-P-C4' energy: -67.565 flat angles P-C4'-P energy: -45.290 tors. eta vs tors. theta energy: -98.656 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1073.542012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.542012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.704050 (E_RNA) where: Base-Base interactions energy: -755.000 where: short stacking energy: -312.169 Base-Backbone interact. energy: -1.373 local terms energy: -317.330784 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -55.121 flat angles C4'-P-C4' energy: -66.311 flat angles P-C4'-P energy: -46.604 tors. eta vs tors. theta energy: -101.706 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1045.227813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.227813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.496371 (E_RNA) where: Base-Base interactions energy: -753.127 where: short stacking energy: -292.827 Base-Backbone interact. energy: -0.293 local terms energy: -293.076445 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -58.314 flat angles C4'-P-C4' energy: -59.965 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -91.058 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1034.235562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.235562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.545939 (E_RNA) where: Base-Base interactions energy: -738.372 where: short stacking energy: -310.404 Base-Backbone interact. energy: 0.758 local terms energy: -297.931407 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -58.071 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -88.547 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -954.114870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.114870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.602938 (E_RNA) where: Base-Base interactions energy: -678.317 where: short stacking energy: -282.031 Base-Backbone interact. energy: 1.205 local terms energy: -278.491292 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -58.145 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -83.579 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -962.401669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.401669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.555526 (E_RNA) where: Base-Base interactions energy: -681.933 where: short stacking energy: -269.035 Base-Backbone interact. energy: -0.125 local terms energy: -280.497939 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -63.412 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -79.019 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -910.278344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.278344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.216145 (E_RNA) where: Base-Base interactions energy: -646.350 where: short stacking energy: -263.631 Base-Backbone interact. energy: -0.351 local terms energy: -264.515686 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -66.341 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -905.340413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.340413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.109170 (E_RNA) where: Base-Base interactions energy: -643.561 where: short stacking energy: -248.121 Base-Backbone interact. energy: -0.718 local terms energy: -262.829751 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -83.237 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -705.241621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.241621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.735912 (E_RNA) where: Base-Base interactions energy: -508.184 where: short stacking energy: -198.218 Base-Backbone interact. energy: -2.776 local terms energy: -201.775693 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 7.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -653.503270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.503270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.729749 (E_RNA) where: Base-Base interactions energy: -446.872 where: short stacking energy: -173.894 Base-Backbone interact. energy: 1.754 local terms energy: -211.611455 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1104.897079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.897079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.942225 (E_RNA) where: Base-Base interactions energy: -780.033 where: short stacking energy: -328.323 Base-Backbone interact. energy: 2.305 local terms energy: -327.214346 where: bonds (distance) C4'-P energy: -55.712 bonds (distance) P-C4' energy: -59.361 flat angles C4'-P-C4' energy: -67.501 flat angles P-C4'-P energy: -48.852 tors. eta vs tors. theta energy: -95.789 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1073.665835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.665835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.769953 (E_RNA) where: Base-Base interactions energy: -769.567 where: short stacking energy: -329.838 Base-Backbone interact. energy: -0.637 local terms energy: -303.565939 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -66.852 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -88.921 Dist. restrs. and SS energy: 0.104 (S_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: 92 Temperature: 1.000000 Total energy: -1042.247503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.247503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.758263 (E_RNA) where: Base-Base interactions energy: -742.591 where: short stacking energy: -313.042 Base-Backbone interact. energy: 1.577 local terms energy: -302.743719 where: bonds (distance) C4'-P energy: -55.561 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -44.138 tors. eta vs tors. theta energy: -91.230 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1040.514580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.514580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.675089 (E_RNA) where: Base-Base interactions energy: -737.870 where: short stacking energy: -297.780 Base-Backbone interact. energy: -0.003 local terms energy: -303.801596 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -42.012 tors. eta vs tors. theta energy: -98.517 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -990.232153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.232153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.418003 (E_RNA) where: Base-Base interactions energy: -689.833 where: short stacking energy: -287.799 Base-Backbone interact. energy: -0.628 local terms energy: -301.957057 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -48.014 tors. eta vs tors. theta energy: -91.580 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -950.993197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.993197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.529193 (E_RNA) where: Base-Base interactions energy: -685.473 where: short stacking energy: -286.833 Base-Backbone interact. energy: -0.919 local terms energy: -266.137315 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -81.486 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -916.490669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.490669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.357448 (E_RNA) where: Base-Base interactions energy: -676.843 where: short stacking energy: -272.435 Base-Backbone interact. energy: 3.049 local terms energy: -243.563261 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -78.852 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -865.734434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.734434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.870639 (E_RNA) where: Base-Base interactions energy: -623.192 where: short stacking energy: -238.920 Base-Backbone interact. energy: -1.310 local terms energy: -242.368798 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -69.404 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -661.040209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.040209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.640285 (E_RNA) where: Base-Base interactions energy: -457.200 where: short stacking energy: -198.825 Base-Backbone interact. energy: 0.486 local terms energy: -212.925919 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 8.600 (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: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -704.846823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.846823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.310931 (E_RNA) where: Base-Base interactions energy: -500.559 where: short stacking energy: -193.124 Base-Backbone interact. energy: 2.931 local terms energy: -212.682923 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1087.079322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.079322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.431655 (E_RNA) where: Base-Base interactions energy: -757.860 where: short stacking energy: -321.814 Base-Backbone interact. energy: -1.130 local terms energy: -328.441331 where: bonds (distance) C4'-P energy: -53.586 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -72.114 flat angles P-C4'-P energy: -48.694 tors. eta vs tors. theta energy: -99.602 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1065.847827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.847827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.520879 (E_RNA) where: Base-Base interactions energy: -746.236 where: short stacking energy: -319.971 Base-Backbone interact. energy: -1.739 local terms energy: -318.546487 where: bonds (distance) C4'-P energy: -55.893 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -66.958 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -96.152 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1026.499939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.499939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.032454 (E_RNA) where: Base-Base interactions energy: -739.258 where: short stacking energy: -314.010 Base-Backbone interact. energy: 1.332 local terms energy: -290.106462 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -61.644 flat angles P-C4'-P energy: -44.162 tors. eta vs tors. theta energy: -88.736 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1020.650116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.650116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.060463 (E_RNA) where: Base-Base interactions energy: -707.983 where: short stacking energy: -304.028 Base-Backbone interact. energy: -0.178 local terms energy: -312.899187 where: bonds (distance) C4'-P energy: -57.785 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -62.300 flat angles P-C4'-P energy: -48.737 tors. eta vs tors. theta energy: -87.966 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -960.863414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.863414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.201393 (E_RNA) where: Base-Base interactions energy: -677.868 where: short stacking energy: -276.391 Base-Backbone interact. energy: -1.465 local terms energy: -283.868088 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -80.803 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -954.934890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.934890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.709141 (E_RNA) where: Base-Base interactions energy: -676.230 where: short stacking energy: -276.365 Base-Backbone interact. energy: -0.428 local terms energy: -280.051889 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -45.440 tors. eta vs tors. theta energy: -84.154 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -925.347676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.347676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.180537 (E_RNA) where: Base-Base interactions energy: -660.509 where: short stacking energy: -273.234 Base-Backbone interact. energy: -1.265 local terms energy: -264.407058 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -59.397 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -78.007 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -870.436835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.436835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.097228 (E_RNA) where: Base-Base interactions energy: -626.740 where: short stacking energy: -235.955 Base-Backbone interact. energy: -0.996 local terms energy: -243.361243 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -64.424 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -717.744876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.744876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.584995 (E_RNA) where: Base-Base interactions energy: -521.041 where: short stacking energy: -211.295 Base-Backbone interact. energy: -1.244 local terms energy: -198.299738 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -710.006452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.006452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.847676 (E_RNA) where: Base-Base interactions energy: -496.137 where: short stacking energy: -182.854 Base-Backbone interact. energy: -0.459 local terms energy: -220.251575 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1083.202021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.202021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.348372 (E_RNA) where: Base-Base interactions energy: -765.227 where: short stacking energy: -339.183 Base-Backbone interact. energy: 0.145 local terms energy: -318.265469 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -58.518 flat angles C4'-P-C4' energy: -62.468 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -99.224 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1062.345649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.345649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.444137 (E_RNA) where: Base-Base interactions energy: -759.033 where: short stacking energy: -320.288 Base-Backbone interact. energy: -1.220 local terms energy: -302.190496 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -63.665 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -99.751 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1046.202216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.202216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.669016 (E_RNA) where: Base-Base interactions energy: -749.045 where: short stacking energy: -308.801 Base-Backbone interact. energy: -0.520 local terms energy: -297.103934 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -62.944 flat angles P-C4'-P energy: -48.792 tors. eta vs tors. theta energy: -87.101 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1020.516849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.516849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.588855 (E_RNA) where: Base-Base interactions energy: -719.550 where: short stacking energy: -281.189 Base-Backbone interact. energy: 3.496 local terms energy: -305.534945 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -58.669 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -48.272 tors. eta vs tors. theta energy: -87.609 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -975.048288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.048288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.905258 (E_RNA) where: Base-Base interactions energy: -691.677 where: short stacking energy: -279.175 Base-Backbone interact. energy: -1.274 local terms energy: -282.954091 where: bonds (distance) C4'-P energy: -57.044 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -80.668 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -960.144174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.144174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.786893 (E_RNA) where: Base-Base interactions energy: -686.577 where: short stacking energy: -277.691 Base-Backbone interact. energy: 0.103 local terms energy: -276.312361 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -83.102 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -932.124744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.124744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.887572 (E_RNA) where: Base-Base interactions energy: -666.299 where: short stacking energy: -268.887 Base-Backbone interact. energy: -0.835 local terms energy: -265.752887 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -76.248 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -872.260455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.260455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.732933 (E_RNA) where: Base-Base interactions energy: -635.142 where: short stacking energy: -251.103 Base-Backbone interact. energy: -0.587 local terms energy: -237.003550 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -62.764 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -714.784762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.784762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.665390 (E_RNA) where: Base-Base interactions energy: -494.814 where: short stacking energy: -216.146 Base-Backbone interact. energy: -1.212 local terms energy: -227.639307 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 8.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -732.872592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.872592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.156255 (E_RNA) where: Base-Base interactions energy: -518.334 where: short stacking energy: -232.972 Base-Backbone interact. energy: 0.887 local terms energy: -218.709717 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -63.461 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1088.873652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.873652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.245071 (E_RNA) where: Base-Base interactions energy: -763.563 where: short stacking energy: -333.349 Base-Backbone interact. energy: 0.705 local terms energy: -326.386416 where: bonds (distance) C4'-P energy: -59.644 bonds (distance) P-C4' energy: -58.625 flat angles C4'-P-C4' energy: -66.053 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -97.904 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1082.351507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.351507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.868552 (E_RNA) where: Base-Base interactions energy: -758.433 where: short stacking energy: -317.658 Base-Backbone interact. energy: -1.728 local terms energy: -322.707099 where: bonds (distance) C4'-P energy: -55.377 bonds (distance) P-C4' energy: -57.882 flat angles C4'-P-C4' energy: -66.514 flat angles P-C4'-P energy: -46.982 tors. eta vs tors. theta energy: -95.951 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1044.103131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.103131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.646411 (E_RNA) where: Base-Base interactions energy: -727.958 where: short stacking energy: -310.221 Base-Backbone interact. energy: 2.393 local terms energy: -319.082139 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -62.901 flat angles P-C4'-P energy: -44.632 tors. eta vs tors. theta energy: -98.342 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -996.820231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.820231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.567634 (E_RNA) where: Base-Base interactions energy: -694.358 where: short stacking energy: -278.565 Base-Backbone interact. energy: -1.159 local terms energy: -303.050831 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -63.322 flat angles P-C4'-P energy: -47.773 tors. eta vs tors. theta energy: -86.928 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -975.849728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.849728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.211113 (E_RNA) where: Base-Base interactions energy: -703.042 where: short stacking energy: -291.376 Base-Backbone interact. energy: 0.420 local terms energy: -275.589033 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -67.997 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -88.389 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -955.525547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.525547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.306587 (E_RNA) where: Base-Base interactions energy: -695.633 where: short stacking energy: -283.579 Base-Backbone interact. energy: -1.766 local terms energy: -258.906962 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -78.098 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -909.401964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.401964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.553413 (E_RNA) where: Base-Base interactions energy: -637.334 where: short stacking energy: -261.925 Base-Backbone interact. energy: -1.238 local terms energy: -273.980947 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -82.273 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -857.685507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.685507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.954441 (E_RNA) where: Base-Base interactions energy: -609.228 where: short stacking energy: -249.648 Base-Backbone interact. energy: 0.138 local terms energy: -248.865165 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -62.308 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -66.749 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -698.599208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.599208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.698274 (E_RNA) where: Base-Base interactions energy: -483.516 where: short stacking energy: -190.575 Base-Backbone interact. energy: -0.036 local terms energy: -218.146348 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -682.931708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.931708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.379375 (E_RNA) where: Base-Base interactions energy: -485.969 where: short stacking energy: -209.856 Base-Backbone interact. energy: 3.438 local terms energy: -207.848031 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1080.931221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.931221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.289055 (E_RNA) where: Base-Base interactions energy: -754.973 where: short stacking energy: -320.273 Base-Backbone interact. energy: 0.177 local terms energy: -326.492888 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -69.046 flat angles P-C4'-P energy: -51.776 tors. eta vs tors. theta energy: -94.885 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1056.607996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.607996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.703002 (E_RNA) where: Base-Base interactions energy: -747.663 where: short stacking energy: -304.944 Base-Backbone interact. energy: -1.295 local terms energy: -307.745567 where: bonds (distance) C4'-P energy: -63.236 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -62.777 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -94.097 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1026.343879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.343879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.724417 (E_RNA) where: Base-Base interactions energy: -725.327 where: short stacking energy: -293.621 Base-Backbone interact. energy: -1.140 local terms energy: -300.257134 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -64.050 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -92.690 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1037.961311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.961311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.496098 (E_RNA) where: Base-Base interactions energy: -729.776 where: short stacking energy: -319.185 Base-Backbone interact. energy: -0.194 local terms energy: -308.526172 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -60.941 flat angles C4'-P-C4' energy: -64.078 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -95.692 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1010.835151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.835151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.006294 (E_RNA) where: Base-Base interactions energy: -720.426 where: short stacking energy: -289.868 Base-Backbone interact. energy: 2.148 local terms energy: -295.728320 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -89.478 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -943.293122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.293122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.369335 (E_RNA) where: Base-Base interactions energy: -691.698 where: short stacking energy: -280.715 Base-Backbone interact. energy: -0.994 local terms energy: -250.677258 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -55.193 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -72.693 Dist. restrs. and SS energy: 0.076 (S_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: 96 Temperature: 1.200000 Total energy: -925.445016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.445016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.720297 (E_RNA) where: Base-Base interactions energy: -663.201 where: short stacking energy: -277.815 Base-Backbone interact. energy: 0.521 local terms energy: -265.040423 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -46.045 tors. eta vs tors. theta energy: -82.104 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -888.514732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.514732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.055290 (E_RNA) where: Base-Base interactions energy: -618.546 where: short stacking energy: -233.388 Base-Backbone interact. energy: 2.167 local terms energy: -273.676616 where: bonds (distance) C4'-P energy: -53.719 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -72.272 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -705.323105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.323105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.870142 (E_RNA) where: Base-Base interactions energy: -492.649 where: short stacking energy: -189.674 Base-Backbone interact. energy: -0.683 local terms energy: -215.538363 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -724.358924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.358924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.545037 (E_RNA) where: Base-Base interactions energy: -511.126 where: short stacking energy: -203.371 Base-Backbone interact. energy: -1.447 local terms energy: -219.971647 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 8.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1085.426998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.426998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.838175 (E_RNA) where: Base-Base interactions energy: -754.533 where: short stacking energy: -343.610 Base-Backbone interact. energy: -0.847 local terms energy: -330.458268 where: bonds (distance) C4'-P energy: -56.143 bonds (distance) P-C4' energy: -63.175 flat angles C4'-P-C4' energy: -67.624 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -96.582 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1053.589531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.589531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.130465 (E_RNA) where: Base-Base interactions energy: -733.170 where: short stacking energy: -306.505 Base-Backbone interact. energy: 0.415 local terms energy: -321.375700 where: bonds (distance) C4'-P energy: -53.485 bonds (distance) P-C4' energy: -58.457 flat angles C4'-P-C4' energy: -64.532 flat angles P-C4'-P energy: -49.732 tors. eta vs tors. theta energy: -95.170 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1023.148267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.148267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.731651 (E_RNA) where: Base-Base interactions energy: -717.146 where: short stacking energy: -282.444 Base-Backbone interact. energy: -0.186 local terms energy: -307.399078 where: bonds (distance) C4'-P energy: -59.515 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -65.043 flat angles P-C4'-P energy: -45.539 tors. eta vs tors. theta energy: -86.363 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1015.427775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.427775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.946956 (E_RNA) where: Base-Base interactions energy: -721.582 where: short stacking energy: -305.007 Base-Backbone interact. energy: 0.262 local terms energy: -294.627077 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -69.934 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -88.490 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -993.673169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.673169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.896275 (E_RNA) where: Base-Base interactions energy: -689.793 where: short stacking energy: -276.421 Base-Backbone interact. energy: -0.753 local terms energy: -304.350811 where: bonds (distance) C4'-P energy: -58.016 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -89.978 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -936.320589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.320589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.302700 (E_RNA) where: Base-Base interactions energy: -662.856 where: short stacking energy: -283.759 Base-Backbone interact. energy: -0.173 local terms energy: -275.273987 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -58.216 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -82.333 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -911.644147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.644147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.960722 (E_RNA) where: Base-Base interactions energy: -654.450 where: short stacking energy: -273.828 Base-Backbone interact. energy: 2.987 local terms energy: -260.498162 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -75.526 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -863.171079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.171079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.533969 (E_RNA) where: Base-Base interactions energy: -621.282 where: short stacking energy: -248.960 Base-Backbone interact. energy: 1.773 local terms energy: -244.025439 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -72.199 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -642.542575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.542575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.989151 (E_RNA) where: Base-Base interactions energy: -469.135 where: short stacking energy: -199.144 Base-Backbone interact. energy: 5.781 local terms energy: -188.634362 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 9.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -716.547013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.547013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.655236 (E_RNA) where: Base-Base interactions energy: -507.017 where: short stacking energy: -203.224 Base-Backbone interact. energy: 0.103 local terms energy: -212.742034 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -53.825 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1087.492729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.492729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.325853 (E_RNA) where: Base-Base interactions energy: -772.087 where: short stacking energy: -335.845 Base-Backbone interact. energy: -0.572 local terms energy: -315.666776 where: bonds (distance) C4'-P energy: -55.563 bonds (distance) P-C4' energy: -54.638 flat angles C4'-P-C4' energy: -68.630 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -97.670 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1069.592667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.592667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.897544 (E_RNA) where: Base-Base interactions energy: -755.271 where: short stacking energy: -316.141 Base-Backbone interact. energy: -0.472 local terms energy: -314.154449 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -66.936 flat angles P-C4'-P energy: -49.061 tors. eta vs tors. theta energy: -88.983 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1039.593796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.593796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.797566 (E_RNA) where: Base-Base interactions energy: -738.852 where: short stacking energy: -297.047 Base-Backbone interact. energy: -0.878 local terms energy: -300.067636 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -55.932 flat angles C4'-P-C4' energy: -66.037 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -90.065 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1004.071233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.071233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.587756 (E_RNA) where: Base-Base interactions energy: -727.214 where: short stacking energy: -300.610 Base-Backbone interact. energy: -0.518 local terms energy: -276.856102 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -88.899 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -988.536709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.536709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.416392 (E_RNA) where: Base-Base interactions energy: -716.367 where: short stacking energy: -273.901 Base-Backbone interact. energy: 4.411 local terms energy: -277.460386 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -64.444 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -87.514 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -953.628044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.628044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.132151 (E_RNA) where: Base-Base interactions energy: -675.530 where: short stacking energy: -275.677 Base-Backbone interact. energy: -1.470 local terms energy: -280.133115 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -69.417 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -75.867 Dist. restrs. and SS energy: 3.504 (S_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: 98 Temperature: 1.200000 Total energy: -894.254981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.254981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.549801 (E_RNA) where: Base-Base interactions energy: -640.166 where: short stacking energy: -256.597 Base-Backbone interact. energy: 0.176 local terms energy: -254.559664 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -55.974 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -69.621 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -846.730067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.730067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.629851 (E_RNA) where: Base-Base interactions energy: -618.518 where: short stacking energy: -247.025 Base-Backbone interact. energy: 2.018 local terms energy: -232.130347 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -58.425 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -753.829206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.829206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.579403 (E_RNA) where: Base-Base interactions energy: -531.770 where: short stacking energy: -200.407 Base-Backbone interact. energy: 0.045 local terms energy: -222.854346 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -706.088401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.088401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.713794 (E_RNA) where: Base-Base interactions energy: -496.689 where: short stacking energy: -192.756 Base-Backbone interact. energy: 4.725 local terms energy: -222.750214 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 8.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1087.732234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.732234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.151613 (E_RNA) where: Base-Base interactions energy: -762.209 where: short stacking energy: -322.607 Base-Backbone interact. energy: -0.211 local terms energy: -325.731219 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -68.872 flat angles C4'-P-C4' energy: -64.083 flat angles P-C4'-P energy: -44.178 tors. eta vs tors. theta energy: -95.409 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1053.333539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.333539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.645514 (E_RNA) where: Base-Base interactions energy: -748.384 where: short stacking energy: -305.511 Base-Backbone interact. energy: 2.081 local terms energy: -307.342445 where: bonds (distance) C4'-P energy: -66.900 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -43.622 tors. eta vs tors. theta energy: -91.817 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1038.068832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.068832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.324224 (E_RNA) where: Base-Base interactions energy: -740.825 where: short stacking energy: -317.977 Base-Backbone interact. energy: -0.227 local terms energy: -297.271260 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -53.477 flat angles C4'-P-C4' energy: -61.983 flat angles P-C4'-P energy: -47.139 tors. eta vs tors. theta energy: -90.994 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -992.570622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.570622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.127211 (E_RNA) where: Base-Base interactions energy: -703.631 where: short stacking energy: -297.563 Base-Backbone interact. energy: -0.693 local terms energy: -288.803227 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -86.435 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -966.489334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.489334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.170909 (E_RNA) where: Base-Base interactions energy: -681.391 where: short stacking energy: -276.865 Base-Backbone interact. energy: 1.111 local terms energy: -288.891204 where: bonds (distance) C4'-P energy: -54.943 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -88.179 Dist. restrs. and SS energy: 2.682 (S_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: 99 Temperature: 1.150000 Total energy: -932.757478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.757478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.358560 (E_RNA) where: Base-Base interactions energy: -685.387 where: short stacking energy: -265.798 Base-Backbone interact. energy: -0.807 local terms energy: -247.164109 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -70.337 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -938.518054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.518054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.014449 (E_RNA) where: Base-Base interactions energy: -675.715 where: short stacking energy: -274.300 Base-Backbone interact. energy: -0.601 local terms energy: -263.698284 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -78.235 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -879.055173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.055173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.828379 (E_RNA) where: Base-Base interactions energy: -631.092 where: short stacking energy: -243.588 Base-Backbone interact. energy: 0.088 local terms energy: -248.824179 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -68.249 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -748.860669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.860669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.415543 (E_RNA) where: Base-Base interactions energy: -515.144 where: short stacking energy: -208.198 Base-Backbone interact. energy: 0.068 local terms energy: -236.339199 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -60.763 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -708.929742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.929742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.410496 (E_RNA) where: Base-Base interactions energy: -484.903 where: short stacking energy: -188.464 Base-Backbone interact. energy: -1.951 local terms energy: -225.555810 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1065.877292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.877292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.044130 (E_RNA) where: Base-Base interactions energy: -759.700 where: short stacking energy: -319.559 Base-Backbone interact. energy: -1.692 local terms energy: -304.651378 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -58.614 flat angles C4'-P-C4' energy: -60.217 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -95.813 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1056.002920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.002920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.092502 (E_RNA) where: Base-Base interactions energy: -738.130 where: short stacking energy: -319.159 Base-Backbone interact. energy: 1.443 local terms energy: -320.405001 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -59.398 flat angles C4'-P-C4' energy: -64.573 flat angles P-C4'-P energy: -50.860 tors. eta vs tors. theta energy: -94.857 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1009.704760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.704760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.998083 (E_RNA) where: Base-Base interactions energy: -708.954 where: short stacking energy: -270.344 Base-Backbone interact. energy: -0.309 local terms energy: -300.734853 where: bonds (distance) C4'-P energy: -53.581 bonds (distance) P-C4' energy: -55.385 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -86.181 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1030.941623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.941623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.554731 (E_RNA) where: Base-Base interactions energy: -736.956 where: short stacking energy: -312.435 Base-Backbone interact. energy: 1.089 local terms energy: -295.687774 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -55.863 flat angles C4'-P-C4' energy: -57.578 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -96.014 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -956.631761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.631761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.052499 (E_RNA) where: Base-Base interactions energy: -666.833 where: short stacking energy: -281.716 Base-Backbone interact. energy: 0.653 local terms energy: -291.872758 where: bonds (distance) C4'-P energy: -57.084 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -63.008 flat angles P-C4'-P energy: -44.097 tors. eta vs tors. theta energy: -78.824 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -926.336948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.336948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.835108 (E_RNA) where: Base-Base interactions energy: -666.825 where: short stacking energy: -268.870 Base-Backbone interact. energy: -0.505 local terms energy: -259.505530 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -73.752 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -919.795789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.795789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.598127 (E_RNA) where: Base-Base interactions energy: -646.429 where: short stacking energy: -264.985 Base-Backbone interact. energy: -0.680 local terms energy: -274.489044 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -52.804 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -43.409 tors. eta vs tors. theta energy: -81.913 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -839.873494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.873494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.249155 (E_RNA) where: Base-Base interactions energy: -609.075 where: short stacking energy: -243.947 Base-Backbone interact. energy: -0.339 local terms energy: -230.835389 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -67.555 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -740.171937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.171937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.529809 (E_RNA) where: Base-Base interactions energy: -509.882 where: short stacking energy: -202.008 Base-Backbone interact. energy: -2.413 local terms energy: -230.234553 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 2.358 (S_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: 100 Temperature: 1.350000 Total energy: -722.663127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.663127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.131104 (E_RNA) where: Base-Base interactions energy: -497.713 where: short stacking energy: -212.807 Base-Backbone interact. energy: -0.962 local terms energy: -231.455932 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -61.737 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1073.693343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.693343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.989999 (E_RNA) where: Base-Base interactions energy: -748.153 where: short stacking energy: -314.159 Base-Backbone interact. energy: 2.533 local terms energy: -329.369990 where: bonds (distance) C4'-P energy: -60.156 bonds (distance) P-C4' energy: -64.057 flat angles C4'-P-C4' energy: -60.237 flat angles P-C4'-P energy: -49.132 tors. eta vs tors. theta energy: -95.788 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1069.187007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.187007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.434481 (E_RNA) where: Base-Base interactions energy: -744.749 where: short stacking energy: -305.084 Base-Backbone interact. energy: -0.486 local terms energy: -325.199402 where: bonds (distance) C4'-P energy: -60.242 bonds (distance) P-C4' energy: -61.137 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -97.728 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1044.100248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.100248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.561657 (E_RNA) where: Base-Base interactions energy: -751.736 where: short stacking energy: -310.141 Base-Backbone interact. energy: -0.749 local terms energy: -292.076716 where: bonds (distance) C4'-P energy: -57.617 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -43.026 tors. eta vs tors. theta energy: -92.096 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1027.690185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.690185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.175464 (E_RNA) where: Base-Base interactions energy: -715.485 where: short stacking energy: -306.651 Base-Backbone interact. energy: -0.098 local terms energy: -312.592671 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -66.988 flat angles P-C4'-P energy: -43.763 tors. eta vs tors. theta energy: -94.983 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -965.390607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.390607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.395020 (E_RNA) where: Base-Base interactions energy: -670.135 where: short stacking energy: -266.836 Base-Backbone interact. energy: -0.820 local terms energy: -295.439869 where: bonds (distance) C4'-P energy: -54.399 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -90.060 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -949.939960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.939960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.556408 (E_RNA) where: Base-Base interactions energy: -669.142 where: short stacking energy: -268.363 Base-Backbone interact. energy: -0.072 local terms energy: -281.342211 where: bonds (distance) C4'-P energy: -55.957 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -62.459 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -75.593 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -926.574134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.574134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.874202 (E_RNA) where: Base-Base interactions energy: -655.696 where: short stacking energy: -254.430 Base-Backbone interact. energy: 2.071 local terms energy: -274.249128 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -80.534 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -836.241526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.241526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.819202 (E_RNA) where: Base-Base interactions energy: -580.235 where: short stacking energy: -225.955 Base-Backbone interact. energy: -0.016 local terms energy: -257.568172 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -63.079 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -738.860619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.860619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.800915 (E_RNA) where: Base-Base interactions energy: -507.169 where: short stacking energy: -203.107 Base-Backbone interact. energy: -1.190 local terms energy: -233.441343 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -717.888173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.888173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.052763 (E_RNA) where: Base-Base interactions energy: -510.808 where: short stacking energy: -198.049 Base-Backbone interact. energy: 3.523 local terms energy: -217.767187 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 7.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1099.088351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.088351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.453740 (E_RNA) where: Base-Base interactions energy: -773.985 where: short stacking energy: -322.597 Base-Backbone interact. energy: -1.521 local terms energy: -324.947549 where: bonds (distance) C4'-P energy: -57.881 bonds (distance) P-C4' energy: -57.102 flat angles C4'-P-C4' energy: -64.635 flat angles P-C4'-P energy: -48.093 tors. eta vs tors. theta energy: -97.237 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1036.912907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.912907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.203649 (E_RNA) where: Base-Base interactions energy: -732.286 where: short stacking energy: -296.043 Base-Backbone interact. energy: -0.931 local terms energy: -303.986144 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -63.839 flat angles P-C4'-P energy: -46.999 tors. eta vs tors. theta energy: -89.208 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1028.089067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.089067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.406428 (E_RNA) where: Base-Base interactions energy: -712.752 where: short stacking energy: -301.262 Base-Backbone interact. energy: -1.281 local terms energy: -314.373297 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -64.341 flat angles C4'-P-C4' energy: -69.073 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -94.490 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1000.235527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.235527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.993887 (E_RNA) where: Base-Base interactions energy: -729.723 where: short stacking energy: -295.856 Base-Backbone interact. energy: -0.777 local terms energy: -270.494375 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -78.121 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -968.760044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.760044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.326708 (E_RNA) where: Base-Base interactions energy: -696.268 where: short stacking energy: -287.803 Base-Backbone interact. energy: 3.790 local terms energy: -276.849468 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -56.778 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -89.150 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -902.672610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.672610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.327068 (E_RNA) where: Base-Base interactions energy: -650.612 where: short stacking energy: -280.750 Base-Backbone interact. energy: -0.102 local terms energy: -253.613045 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -78.109 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -913.655501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.655501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.060908 (E_RNA) where: Base-Base interactions energy: -645.028 where: short stacking energy: -247.940 Base-Backbone interact. energy: -1.306 local terms energy: -267.727161 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -73.161 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -810.152442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.152442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.869436 (E_RNA) where: Base-Base interactions energy: -571.581 where: short stacking energy: -203.688 Base-Backbone interact. energy: -2.320 local terms energy: -237.968906 where: bonds (distance) C4'-P energy: -54.448 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -706.707105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.707105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.901934 (E_RNA) where: Base-Base interactions energy: -508.802 where: short stacking energy: -213.026 Base-Backbone interact. energy: 0.420 local terms energy: -207.519596 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 9.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -715.300674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.300674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.718357 (E_RNA) where: Base-Base interactions energy: -489.664 where: short stacking energy: -205.431 Base-Backbone interact. energy: -1.216 local terms energy: -228.839121 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -57.074 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1098.989426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.989426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.830106 (E_RNA) where: Base-Base interactions energy: -784.162 where: short stacking energy: -336.658 Base-Backbone interact. energy: -0.589 local terms energy: -317.078981 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -60.156 flat angles C4'-P-C4' energy: -60.557 flat angles P-C4'-P energy: -46.395 tors. eta vs tors. theta energy: -96.957 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1057.185669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.185669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.268426 (E_RNA) where: Base-Base interactions energy: -751.922 where: short stacking energy: -314.110 Base-Backbone interact. energy: -1.192 local terms energy: -306.154945 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -45.161 tors. eta vs tors. theta energy: -98.718 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1041.855011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.855011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.133176 (E_RNA) where: Base-Base interactions energy: -748.798 where: short stacking energy: -310.664 Base-Backbone interact. energy: -0.171 local terms energy: -293.164842 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -55.907 flat angles C4'-P-C4' energy: -59.005 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -92.166 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -976.375750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.375750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.170464 (E_RNA) where: Base-Base interactions energy: -675.261 where: short stacking energy: -299.949 Base-Backbone interact. energy: -2.302 local terms energy: -302.607186 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -61.607 flat angles C4'-P-C4' energy: -60.220 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -89.061 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -975.399901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.399901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.229982 (E_RNA) where: Base-Base interactions energy: -686.524 where: short stacking energy: -291.025 Base-Backbone interact. energy: -0.706 local terms energy: -288.999914 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -59.077 flat angles C4'-P-C4' energy: -57.400 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -91.551 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -945.537847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.537847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.861384 (E_RNA) where: Base-Base interactions energy: -678.755 where: short stacking energy: -262.170 Base-Backbone interact. energy: -2.041 local terms energy: -265.066102 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -60.142 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -77.244 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -881.062539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.062539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.522659 (E_RNA) where: Base-Base interactions energy: -630.425 where: short stacking energy: -255.442 Base-Backbone interact. energy: 0.819 local terms energy: -253.916611 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -58.717 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -77.650 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -827.749897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.749897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.276417 (E_RNA) where: Base-Base interactions energy: -590.452 where: short stacking energy: -233.630 Base-Backbone interact. energy: 0.186 local terms energy: -239.010799 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -61.714 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -65.102 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -762.719565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.719565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.153920 (E_RNA) where: Base-Base interactions energy: -523.416 where: short stacking energy: -219.656 Base-Backbone interact. energy: -0.194 local terms energy: -245.543521 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -64.809 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -746.797126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.797126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.684270 (E_RNA) where: Base-Base interactions energy: -544.455 where: short stacking energy: -210.671 Base-Backbone interact. energy: 0.468 local terms energy: -205.697289 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1097.709502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.709502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.286471 (E_RNA) where: Base-Base interactions energy: -779.982 where: short stacking energy: -329.199 Base-Backbone interact. energy: -0.539 local terms energy: -319.765885 where: bonds (distance) C4'-P energy: -58.786 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -64.615 flat angles P-C4'-P energy: -45.421 tors. eta vs tors. theta energy: -96.358 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1049.375384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.375384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.839861 (E_RNA) where: Base-Base interactions energy: -731.741 where: short stacking energy: -306.871 Base-Backbone interact. energy: -0.892 local terms energy: -317.206773 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -58.051 flat angles C4'-P-C4' energy: -69.464 flat angles P-C4'-P energy: -42.330 tors. eta vs tors. theta energy: -92.457 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1037.286120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.286120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.945079 (E_RNA) where: Base-Base interactions energy: -732.624 where: short stacking energy: -308.764 Base-Backbone interact. energy: -0.444 local terms energy: -304.877308 where: bonds (distance) C4'-P energy: -54.496 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -66.301 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -92.935 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -983.763865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.763865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.415402 (E_RNA) where: Base-Base interactions energy: -677.926 where: short stacking energy: -286.054 Base-Backbone interact. energy: 3.685 local terms energy: -312.174463 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -65.430 flat angles C4'-P-C4' energy: -67.312 flat angles P-C4'-P energy: -43.217 tors. eta vs tors. theta energy: -89.463 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -979.312068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.312068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.936275 (E_RNA) where: Base-Base interactions energy: -704.341 where: short stacking energy: -286.034 Base-Backbone interact. energy: -0.516 local terms energy: -275.079092 where: bonds (distance) C4'-P energy: -55.860 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -86.102 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -938.822128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.822128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.756880 (E_RNA) where: Base-Base interactions energy: -667.795 where: short stacking energy: -263.546 Base-Backbone interact. energy: -1.183 local terms energy: -270.778972 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -45.640 tors. eta vs tors. theta energy: -68.899 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -927.900216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.900216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.653243 (E_RNA) where: Base-Base interactions energy: -654.518 where: short stacking energy: -281.296 Base-Backbone interact. energy: -1.078 local terms energy: -274.057495 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -82.203 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -840.756382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.756382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.869789 (E_RNA) where: Base-Base interactions energy: -603.368 where: short stacking energy: -249.818 Base-Backbone interact. energy: -0.627 local terms energy: -238.874582 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -65.503 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -754.568884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.568884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.573460 (E_RNA) where: Base-Base interactions energy: -520.498 where: short stacking energy: -206.728 Base-Backbone interact. energy: -1.103 local terms energy: -234.972051 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -729.883669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.883669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.540279 (E_RNA) where: Base-Base interactions energy: -523.161 where: short stacking energy: -219.878 Base-Backbone interact. energy: -1.149 local terms energy: -209.230461 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -57.087 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1082.810058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.810058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.967455 (E_RNA) where: Base-Base interactions energy: -768.209 where: short stacking energy: -332.366 Base-Backbone interact. energy: 0.658 local terms energy: -316.416769 where: bonds (distance) C4'-P energy: -56.400 bonds (distance) P-C4' energy: -51.215 flat angles C4'-P-C4' energy: -58.989 flat angles P-C4'-P energy: -48.241 tors. eta vs tors. theta energy: -101.572 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1048.993480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.993480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.007967 (E_RNA) where: Base-Base interactions energy: -753.475 where: short stacking energy: -310.806 Base-Backbone interact. energy: -0.940 local terms energy: -295.592939 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -58.580 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -93.176 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1029.282182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.282182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.825409 (E_RNA) where: Base-Base interactions energy: -718.177 where: short stacking energy: -297.749 Base-Backbone interact. energy: -0.171 local terms energy: -311.477693 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -57.506 flat angles C4'-P-C4' energy: -62.246 flat angles P-C4'-P energy: -49.465 tors. eta vs tors. theta energy: -89.035 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -997.855200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.855200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.392234 (E_RNA) where: Base-Base interactions energy: -703.376 where: short stacking energy: -286.322 Base-Backbone interact. energy: -0.234 local terms energy: -294.782139 where: bonds (distance) C4'-P energy: -52.556 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -66.089 flat angles P-C4'-P energy: -44.363 tors. eta vs tors. theta energy: -82.902 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -967.943521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.943521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.729061 (E_RNA) where: Base-Base interactions energy: -688.480 where: short stacking energy: -256.471 Base-Backbone interact. energy: -0.970 local terms energy: -281.279251 where: bonds (distance) C4'-P energy: -55.252 bonds (distance) P-C4' energy: -61.354 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -78.994 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -939.692575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.692575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.998043 (E_RNA) where: Base-Base interactions energy: -678.829 where: short stacking energy: -279.836 Base-Backbone interact. energy: -1.930 local terms energy: -260.238733 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -60.998 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -78.819 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -953.061024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.061024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.556497 (E_RNA) where: Base-Base interactions energy: -683.254 where: short stacking energy: -287.286 Base-Backbone interact. energy: 5.215 local terms energy: -275.517447 where: bonds (distance) C4'-P energy: -53.748 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -78.200 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -838.262246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.262246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.919808 (E_RNA) where: Base-Base interactions energy: -593.244 where: short stacking energy: -251.334 Base-Backbone interact. energy: -0.732 local terms energy: -247.944288 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -71.002 Dist. restrs. and SS energy: 3.658 (S_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: 105 Temperature: 1.300000 Total energy: -743.578484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.578484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.325982 (E_RNA) where: Base-Base interactions energy: -517.218 where: short stacking energy: -210.761 Base-Backbone interact. energy: -0.486 local terms energy: -230.621373 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -695.685735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.685735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.233223 (E_RNA) where: Base-Base interactions energy: -495.763 where: short stacking energy: -188.778 Base-Backbone interact. energy: -1.045 local terms energy: -202.425327 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 3.547 (S_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: 106 Temperature: 0.900000 Total energy: -1086.323728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.323728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.587699 (E_RNA) where: Base-Base interactions energy: -761.898 where: short stacking energy: -328.854 Base-Backbone interact. energy: -0.282 local terms energy: -325.407527 where: bonds (distance) C4'-P energy: -60.214 bonds (distance) P-C4' energy: -61.118 flat angles C4'-P-C4' energy: -64.898 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -100.055 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1061.472016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.472016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.698517 (E_RNA) where: Base-Base interactions energy: -763.307 where: short stacking energy: -313.337 Base-Backbone interact. energy: 1.275 local terms energy: -299.665844 where: bonds (distance) C4'-P energy: -55.632 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -63.109 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -91.636 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1041.495208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.495208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.728910 (E_RNA) where: Base-Base interactions energy: -746.251 where: short stacking energy: -302.408 Base-Backbone interact. energy: -0.738 local terms energy: -294.739697 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -54.290 flat angles C4'-P-C4' energy: -63.761 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -90.379 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -993.159772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.159772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.868311 (E_RNA) where: Base-Base interactions energy: -716.071 where: short stacking energy: -298.343 Base-Backbone interact. energy: -0.634 local terms energy: -277.163235 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -55.177 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -81.736 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -955.233520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.233520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.077537 (E_RNA) where: Base-Base interactions energy: -691.083 where: short stacking energy: -293.735 Base-Backbone interact. energy: 0.666 local terms energy: -265.659871 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -58.752 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -83.795 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -915.138968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.138968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.180449 (E_RNA) where: Base-Base interactions energy: -667.459 where: short stacking energy: -273.953 Base-Backbone interact. energy: -1.262 local terms energy: -249.459606 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -80.141 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -880.225997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.225997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.706093 (E_RNA) where: Base-Base interactions energy: -618.045 where: short stacking energy: -247.553 Base-Backbone interact. energy: -1.556 local terms energy: -263.104756 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -60.753 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -68.687 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -930.345617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.345617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.773496 (E_RNA) where: Base-Base interactions energy: -653.664 where: short stacking energy: -261.028 Base-Backbone interact. energy: 1.410 local terms energy: -278.519067 where: bonds (distance) C4'-P energy: -50.191 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -78.265 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -690.070782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.070782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.680802 (E_RNA) where: Base-Base interactions energy: -478.592 where: short stacking energy: -198.735 Base-Backbone interact. energy: 2.703 local terms energy: -215.791837 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -720.747517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.747517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.766081 (E_RNA) where: Base-Base interactions energy: -515.923 where: short stacking energy: -220.531 Base-Backbone interact. energy: -1.391 local terms energy: -208.451853 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1085.018671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.018671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.927834 (E_RNA) where: Base-Base interactions energy: -771.846 where: short stacking energy: -314.690 Base-Backbone interact. energy: -0.235 local terms energy: -314.846705 where: bonds (distance) C4'-P energy: -57.444 bonds (distance) P-C4' energy: -58.965 flat angles C4'-P-C4' energy: -61.768 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -96.595 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1048.319412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.319412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.848547 (E_RNA) where: Base-Base interactions energy: -726.807 where: short stacking energy: -295.214 Base-Backbone interact. energy: -0.681 local terms energy: -321.359992 where: bonds (distance) C4'-P energy: -63.083 bonds (distance) P-C4' energy: -54.706 flat angles C4'-P-C4' energy: -66.209 flat angles P-C4'-P energy: -47.939 tors. eta vs tors. theta energy: -89.424 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1048.425392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.425392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.662392 (E_RNA) where: Base-Base interactions energy: -735.617 where: short stacking energy: -310.473 Base-Backbone interact. energy: -0.766 local terms energy: -312.279159 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -56.859 flat angles C4'-P-C4' energy: -65.302 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -95.589 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1007.501401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.501401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.740427 (E_RNA) where: Base-Base interactions energy: -710.641 where: short stacking energy: -299.804 Base-Backbone interact. energy: -2.532 local terms energy: -294.567675 where: bonds (distance) C4'-P energy: -62.170 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -87.186 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -977.684709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.684709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.090528 (E_RNA) where: Base-Base interactions energy: -700.575 where: short stacking energy: -286.292 Base-Backbone interact. energy: -1.888 local terms energy: -276.627453 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -85.089 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -938.385584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.385584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.965388 (E_RNA) where: Base-Base interactions energy: -665.885 where: short stacking energy: -265.725 Base-Backbone interact. energy: -0.209 local terms energy: -272.871363 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -66.132 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -84.298 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -830.828098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.828098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.486298 (E_RNA) where: Base-Base interactions energy: -597.945 where: short stacking energy: -247.593 Base-Backbone interact. energy: -0.887 local terms energy: -236.653858 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -64.011 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -901.004534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.004534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.676384 (E_RNA) where: Base-Base interactions energy: -641.020 where: short stacking energy: -257.445 Base-Backbone interact. energy: 2.693 local terms energy: -263.349254 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -76.641 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -714.875815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.875815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.482240 (E_RNA) where: Base-Base interactions energy: -512.005 where: short stacking energy: -200.791 Base-Backbone interact. energy: -0.981 local terms energy: -204.495701 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -707.054018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.054018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.619056 (E_RNA) where: Base-Base interactions energy: -494.544 where: short stacking energy: -202.666 Base-Backbone interact. energy: -0.481 local terms energy: -218.593582 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1094.012729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.012729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.972284 (E_RNA) where: Base-Base interactions energy: -775.434 where: short stacking energy: -326.599 Base-Backbone interact. energy: -1.154 local terms energy: -319.384815 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -66.783 flat angles P-C4'-P energy: -50.274 tors. eta vs tors. theta energy: -99.687 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1060.114932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.114932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.850390 (E_RNA) where: Base-Base interactions energy: -749.078 where: short stacking energy: -319.400 Base-Backbone interact. energy: -0.181 local terms energy: -311.591043 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -94.665 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1025.095552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.095552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.999041 (E_RNA) where: Base-Base interactions energy: -723.472 where: short stacking energy: -306.526 Base-Backbone interact. energy: -0.793 local terms energy: -301.733603 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -66.991 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -95.041 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1037.780700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.780700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.077819 (E_RNA) where: Base-Base interactions energy: -731.368 where: short stacking energy: -303.752 Base-Backbone interact. energy: -0.444 local terms energy: -307.265859 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -67.300 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -96.399 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -975.355807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.355807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.453120 (E_RNA) where: Base-Base interactions energy: -691.272 where: short stacking energy: -292.988 Base-Backbone interact. energy: 1.194 local terms energy: -290.374652 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -61.739 flat angles P-C4'-P energy: -44.320 tors. eta vs tors. theta energy: -88.646 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -927.947720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.947720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.613135 (E_RNA) where: Base-Base interactions energy: -654.128 where: short stacking energy: -272.170 Base-Backbone interact. energy: -0.257 local terms energy: -275.228347 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -62.173 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -79.697 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -910.613530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.613530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.908245 (E_RNA) where: Base-Base interactions energy: -656.976 where: short stacking energy: -267.882 Base-Backbone interact. energy: 5.730 local terms energy: -259.661458 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -59.632 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -72.062 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -838.681217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.681217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.126372 (E_RNA) where: Base-Base interactions energy: -589.759 where: short stacking energy: -251.388 Base-Backbone interact. energy: -0.257 local terms energy: -252.110306 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -73.890 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -707.034948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.034948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.234556 (E_RNA) where: Base-Base interactions energy: -467.465 where: short stacking energy: -207.461 Base-Backbone interact. energy: -1.749 local terms energy: -243.020534 where: bonds (distance) C4'-P energy: -51.977 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -54.722 Dist. restrs. and SS energy: 5.200 (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: -670.571386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.571386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.349587 (E_RNA) where: Base-Base interactions energy: -473.222 where: short stacking energy: -186.942 Base-Backbone interact. energy: 0.489 local terms energy: -199.615941 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1084.530739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.530739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.348850 (E_RNA) where: Base-Base interactions energy: -764.559 where: short stacking energy: -334.222 Base-Backbone interact. energy: -0.492 local terms energy: -321.298159 where: bonds (distance) C4'-P energy: -53.658 bonds (distance) P-C4' energy: -57.603 flat angles C4'-P-C4' energy: -62.236 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -105.622 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1041.810313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.810313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.719734 (E_RNA) where: Base-Base interactions energy: -744.435 where: short stacking energy: -301.394 Base-Backbone interact. energy: -0.948 local terms energy: -297.337482 where: bonds (distance) C4'-P energy: -57.559 bonds (distance) P-C4' energy: -61.075 flat angles C4'-P-C4' energy: -61.981 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -80.529 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1023.499132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.499132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.156762 (E_RNA) where: Base-Base interactions energy: -730.685 where: short stacking energy: -311.648 Base-Backbone interact. energy: -0.262 local terms energy: -293.209966 where: bonds (distance) C4'-P energy: -53.130 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -45.539 tors. eta vs tors. theta energy: -87.606 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1045.786360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.786360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.787961 (E_RNA) where: Base-Base interactions energy: -734.846 where: short stacking energy: -306.729 Base-Backbone interact. energy: -0.951 local terms energy: -310.991026 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -60.764 flat angles C4'-P-C4' energy: -64.792 flat angles P-C4'-P energy: -43.427 tors. eta vs tors. theta energy: -97.128 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -969.761552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.761552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.374114 (E_RNA) where: Base-Base interactions energy: -712.214 where: short stacking energy: -281.633 Base-Backbone interact. energy: 0.468 local terms energy: -260.627453 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -62.007 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -75.107 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -960.577595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.577595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.661348 (E_RNA) where: Base-Base interactions energy: -681.362 where: short stacking energy: -292.836 Base-Backbone interact. energy: 0.098 local terms energy: -280.397817 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -61.292 flat angles P-C4'-P energy: -40.774 tors. eta vs tors. theta energy: -86.013 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -898.174126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.174126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.922882 (E_RNA) where: Base-Base interactions energy: -627.357 where: short stacking energy: -237.735 Base-Backbone interact. energy: -2.272 local terms energy: -269.293543 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -58.739 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -67.196 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -871.488550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.488550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.434167 (E_RNA) where: Base-Base interactions energy: -623.353 where: short stacking energy: -245.549 Base-Backbone interact. energy: -0.437 local terms energy: -250.644938 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -44.908 tors. eta vs tors. theta energy: -65.377 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -727.018083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.018083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.562432 (E_RNA) where: Base-Base interactions energy: -498.055 where: short stacking energy: -215.728 Base-Backbone interact. energy: 2.193 local terms energy: -236.699659 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -58.495 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -653.095101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.095101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.599448 (E_RNA) where: Base-Base interactions energy: -477.555 where: short stacking energy: -200.035 Base-Backbone interact. energy: -1.199 local terms energy: -185.845838 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 11.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1089.526437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.526437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.206493 (E_RNA) where: Base-Base interactions energy: -755.679 where: short stacking energy: -326.144 Base-Backbone interact. energy: -0.178 local terms energy: -335.348899 where: bonds (distance) C4'-P energy: -56.153 bonds (distance) P-C4' energy: -60.474 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -50.628 tors. eta vs tors. theta energy: -104.067 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1061.089860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.089860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.375020 (E_RNA) where: Base-Base interactions energy: -754.124 where: short stacking energy: -308.819 Base-Backbone interact. energy: -0.431 local terms energy: -306.820338 where: bonds (distance) C4'-P energy: -59.801 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -61.540 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -88.223 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1054.362749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.362749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.509073 (E_RNA) where: Base-Base interactions energy: -742.516 where: short stacking energy: -306.716 Base-Backbone interact. energy: -0.093 local terms energy: -312.900517 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -57.449 flat angles C4'-P-C4' energy: -66.213 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -100.727 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -992.704018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.704018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.202492 (E_RNA) where: Base-Base interactions energy: -703.401 where: short stacking energy: -284.454 Base-Backbone interact. energy: -0.651 local terms energy: -289.150025 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -85.003 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -965.376603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.376603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.250288 (E_RNA) where: Base-Base interactions energy: -685.278 where: short stacking energy: -278.122 Base-Backbone interact. energy: -0.013 local terms energy: -282.959039 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -61.413 flat angles P-C4'-P energy: -45.311 tors. eta vs tors. theta energy: -79.669 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -938.499825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.499825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.166161 (E_RNA) where: Base-Base interactions energy: -657.800 where: short stacking energy: -262.805 Base-Backbone interact. energy: -0.303 local terms energy: -282.063891 where: bonds (distance) C4'-P energy: -53.627 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -65.711 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -78.639 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -894.586915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.586915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.605190 (E_RNA) where: Base-Base interactions energy: -615.798 where: short stacking energy: -255.457 Base-Backbone interact. energy: -1.398 local terms energy: -279.408380 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -63.155 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -68.999 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -884.402388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.402388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.839579 (E_RNA) where: Base-Base interactions energy: -645.445 where: short stacking energy: -257.697 Base-Backbone interact. energy: -0.939 local terms energy: -238.456039 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -76.047 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -704.216306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.216306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.740838 (E_RNA) where: Base-Base interactions energy: -493.722 where: short stacking energy: -182.901 Base-Backbone interact. energy: 10.236 local terms energy: -222.255077 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -648.592389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.592389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.506447 (E_RNA) where: Base-Base interactions energy: -439.334 where: short stacking energy: -180.772 Base-Backbone interact. energy: -0.661 local terms energy: -212.511769 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1091.308222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.308222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.817980 (E_RNA) where: Base-Base interactions energy: -773.962 where: short stacking energy: -324.778 Base-Backbone interact. energy: -0.508 local terms energy: -318.347314 where: bonds (distance) C4'-P energy: -57.889 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -67.647 flat angles P-C4'-P energy: -46.054 tors. eta vs tors. theta energy: -97.086 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1057.590460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.590460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.495892 (E_RNA) where: Base-Base interactions energy: -739.828 where: short stacking energy: -293.150 Base-Backbone interact. energy: 0.059 local terms energy: -318.727057 where: bonds (distance) C4'-P energy: -60.148 bonds (distance) P-C4' energy: -60.445 flat angles C4'-P-C4' energy: -62.657 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -97.520 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1042.496894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.496894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.044734 (E_RNA) where: Base-Base interactions energy: -747.538 where: short stacking energy: -305.443 Base-Backbone interact. energy: -0.278 local terms energy: -295.228895 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -60.927 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -87.063 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -996.562858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.562858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.763428 (E_RNA) where: Base-Base interactions energy: -700.956 where: short stacking energy: -280.426 Base-Backbone interact. energy: -0.466 local terms energy: -295.341336 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -87.496 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -967.494993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.494993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.582474 (E_RNA) where: Base-Base interactions energy: -697.281 where: short stacking energy: -277.415 Base-Backbone interact. energy: 1.152 local terms energy: -273.452710 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -60.674 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -79.231 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -927.357827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.357827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.505333 (E_RNA) where: Base-Base interactions energy: -650.749 where: short stacking energy: -259.319 Base-Backbone interact. energy: -0.233 local terms energy: -277.522531 where: bonds (distance) C4'-P energy: -54.291 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -61.436 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -83.038 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -867.767201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.767201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.693009 (E_RNA) where: Base-Base interactions energy: -615.103 where: short stacking energy: -256.284 Base-Backbone interact. energy: 0.598 local terms energy: -254.187395 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -75.473 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -899.651533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.651533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.623763 (E_RNA) where: Base-Base interactions energy: -641.698 where: short stacking energy: -258.374 Base-Backbone interact. energy: -0.254 local terms energy: -259.671480 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -68.608 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -757.208156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.208156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.539882 (E_RNA) where: Base-Base interactions energy: -530.778 where: short stacking energy: -214.126 Base-Backbone interact. energy: -0.826 local terms energy: -227.935824 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -55.814 Dist. restrs. and SS energy: 2.332 (S_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: -627.550309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.550309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.959946 (E_RNA) where: Base-Base interactions energy: -419.927 where: short stacking energy: -183.289 Base-Backbone interact. energy: -2.066 local terms energy: -213.967166 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 8.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1096.077569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.077569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.722862 (E_RNA) where: Base-Base interactions energy: -773.811 where: short stacking energy: -327.363 Base-Backbone interact. energy: 1.040 local terms energy: -325.952168 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -69.195 flat angles P-C4'-P energy: -47.673 tors. eta vs tors. theta energy: -98.326 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1068.736997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.736997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.608642 (E_RNA) where: Base-Base interactions energy: -750.630 where: short stacking energy: -321.880 Base-Backbone interact. energy: 0.322 local terms energy: -320.300032 where: bonds (distance) C4'-P energy: -56.682 bonds (distance) P-C4' energy: -61.970 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -45.333 tors. eta vs tors. theta energy: -94.129 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1015.526099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.526099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.158475 (E_RNA) where: Base-Base interactions energy: -715.949 where: short stacking energy: -303.907 Base-Backbone interact. energy: -0.103 local terms energy: -302.106966 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -62.585 flat angles P-C4'-P energy: -48.260 tors. eta vs tors. theta energy: -86.858 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -987.581906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.581906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.103325 (E_RNA) where: Base-Base interactions energy: -695.497 where: short stacking energy: -304.391 Base-Backbone interact. energy: -1.047 local terms energy: -291.559119 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -59.832 flat angles P-C4'-P energy: -46.042 tors. eta vs tors. theta energy: -89.691 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -949.635877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.635877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.557418 (E_RNA) where: Base-Base interactions energy: -677.682 where: short stacking energy: -275.808 Base-Backbone interact. energy: -0.321 local terms energy: -274.553970 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -61.384 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -78.756 Dist. restrs. and SS energy: 2.922 (S_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: 112 Temperature: 1.150000 Total energy: -950.608270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.608270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.508643 (E_RNA) where: Base-Base interactions energy: -662.415 where: short stacking energy: -277.892 Base-Backbone interact. energy: 2.201 local terms energy: -292.294071 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -83.445 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -908.176682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.176682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.192785 (E_RNA) where: Base-Base interactions energy: -647.750 where: short stacking energy: -256.169 Base-Backbone interact. energy: -0.988 local terms energy: -260.454771 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -47.022 tors. eta vs tors. theta energy: -72.513 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -849.305086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.305086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.209758 (E_RNA) where: Base-Base interactions energy: -597.130 where: short stacking energy: -249.349 Base-Backbone interact. energy: -0.189 local terms energy: -253.891347 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -78.216 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -754.004561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.004561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.209470 (E_RNA) where: Base-Base interactions energy: -533.881 where: short stacking energy: -213.757 Base-Backbone interact. energy: 2.422 local terms energy: -226.751141 where: bonds (distance) C4'-P energy: -56.811 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -639.363386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.363386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.414555 (E_RNA) where: Base-Base interactions energy: -432.101 where: short stacking energy: -179.302 Base-Backbone interact. energy: 1.853 local terms energy: -211.167141 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -53.253 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1086.696467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.696467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.903519 (E_RNA) where: Base-Base interactions energy: -774.410 where: short stacking energy: -329.758 Base-Backbone interact. energy: -0.472 local terms energy: -314.021430 where: bonds (distance) C4'-P energy: -56.230 bonds (distance) P-C4' energy: -58.995 flat angles C4'-P-C4' energy: -64.793 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -95.975 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1065.386560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.386560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.011718 (E_RNA) where: Base-Base interactions energy: -758.782 where: short stacking energy: -314.113 Base-Backbone interact. energy: -0.850 local terms energy: -307.380014 where: bonds (distance) C4'-P energy: -54.857 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -43.967 tors. eta vs tors. theta energy: -97.453 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1029.615842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.615842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.266301 (E_RNA) where: Base-Base interactions energy: -731.740 where: short stacking energy: -292.494 Base-Backbone interact. energy: -0.638 local terms energy: -297.889046 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -56.765 flat angles C4'-P-C4' energy: -63.118 flat angles P-C4'-P energy: -47.593 tors. eta vs tors. theta energy: -82.883 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -985.472892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.472892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.921524 (E_RNA) where: Base-Base interactions energy: -712.084 where: short stacking energy: -290.247 Base-Backbone interact. energy: -0.694 local terms energy: -273.144218 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -81.187 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -963.949320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.949320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.761951 (E_RNA) where: Base-Base interactions energy: -690.355 where: short stacking energy: -279.736 Base-Backbone interact. energy: -0.237 local terms energy: -274.170256 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -87.917 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -978.647860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.647860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.863698 (E_RNA) where: Base-Base interactions energy: -680.026 where: short stacking energy: -291.764 Base-Backbone interact. energy: -1.817 local terms energy: -298.020980 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -44.522 tors. eta vs tors. theta energy: -88.837 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -913.347035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.347035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.891902 (E_RNA) where: Base-Base interactions energy: -650.380 where: short stacking energy: -267.716 Base-Backbone interact. energy: -0.854 local terms energy: -262.658128 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -77.403 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -858.402502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.402502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.031432 (E_RNA) where: Base-Base interactions energy: -602.495 where: short stacking energy: -223.320 Base-Backbone interact. energy: -0.788 local terms energy: -257.748715 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -65.181 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -742.956210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.956210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.272452 (E_RNA) where: Base-Base interactions energy: -516.116 where: short stacking energy: -210.825 Base-Backbone interact. energy: -0.632 local terms energy: -234.524855 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -55.701 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -653.911485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.911485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.675796 (E_RNA) where: Base-Base interactions energy: -454.888 where: short stacking energy: -188.345 Base-Backbone interact. energy: -1.188 local terms energy: -199.599680 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1089.103593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.103593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.802898 (E_RNA) where: Base-Base interactions energy: -770.796 where: short stacking energy: -319.447 Base-Backbone interact. energy: -0.721 local terms energy: -319.285667 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -58.860 flat angles C4'-P-C4' energy: -63.615 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -97.257 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1076.078763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.078763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.842273 (E_RNA) where: Base-Base interactions energy: -755.883 where: short stacking energy: -321.094 Base-Backbone interact. energy: -2.154 local terms energy: -319.805385 where: bonds (distance) C4'-P energy: -53.608 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -69.306 flat angles P-C4'-P energy: -45.002 tors. eta vs tors. theta energy: -95.414 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1011.935708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.935708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.411181 (E_RNA) where: Base-Base interactions energy: -699.091 where: short stacking energy: -279.730 Base-Backbone interact. energy: -0.880 local terms energy: -312.439484 where: bonds (distance) C4'-P energy: -55.595 bonds (distance) P-C4' energy: -60.664 flat angles C4'-P-C4' energy: -65.809 flat angles P-C4'-P energy: -47.650 tors. eta vs tors. theta energy: -82.722 Dist. restrs. and SS energy: 0.475 (S_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: 114 Temperature: 1.050000 Total energy: -1037.216549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.216549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.868227 (E_RNA) where: Base-Base interactions energy: -740.973 where: short stacking energy: -309.224 Base-Backbone interact. energy: -1.097 local terms energy: -295.798124 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -63.833 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -88.372 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -977.986080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.986080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.019440 (E_RNA) where: Base-Base interactions energy: -695.114 where: short stacking energy: -296.047 Base-Backbone interact. energy: -2.082 local terms energy: -282.824107 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -63.332 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -91.285 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -964.418770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.418770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.515636 (E_RNA) where: Base-Base interactions energy: -692.870 where: short stacking energy: -276.545 Base-Backbone interact. energy: 0.781 local terms energy: -273.427034 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -60.684 flat angles P-C4'-P energy: -39.768 tors. eta vs tors. theta energy: -84.611 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -912.020432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.020432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.357053 (E_RNA) where: Base-Base interactions energy: -653.413 where: short stacking energy: -253.891 Base-Backbone interact. energy: -0.554 local terms energy: -258.389335 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -70.881 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -865.724657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.724657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.470354 (E_RNA) where: Base-Base interactions energy: -630.719 where: short stacking energy: -248.564 Base-Backbone interact. energy: 2.863 local terms energy: -239.614135 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -69.055 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -671.582769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.582769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.730993 (E_RNA) where: Base-Base interactions energy: -464.173 where: short stacking energy: -188.866 Base-Backbone interact. energy: 0.406 local terms energy: -209.963828 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -60.854 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -705.604453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.604453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.350771 (E_RNA) where: Base-Base interactions energy: -486.354 where: short stacking energy: -195.785 Base-Backbone interact. energy: -0.351 local terms energy: -225.645502 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -53.257 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1100.570882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.570882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.168543 (E_RNA) where: Base-Base interactions energy: -775.111 where: short stacking energy: -330.657 Base-Backbone interact. energy: 0.189 local terms energy: -326.246634 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -65.194 flat angles C4'-P-C4' energy: -63.435 flat angles P-C4'-P energy: -46.324 tors. eta vs tors. theta energy: -100.610 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1071.678066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.678066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.690302 (E_RNA) where: Base-Base interactions energy: -748.103 where: short stacking energy: -324.773 Base-Backbone interact. energy: -0.320 local terms energy: -325.266950 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -66.028 flat angles P-C4'-P energy: -54.139 tors. eta vs tors. theta energy: -98.841 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1008.041058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.041058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.112305 (E_RNA) where: Base-Base interactions energy: -703.888 where: short stacking energy: -301.492 Base-Backbone interact. energy: -0.912 local terms energy: -304.311847 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -63.647 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -86.115 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1034.015246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.015246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.818487 (E_RNA) where: Base-Base interactions energy: -735.701 where: short stacking energy: -320.718 Base-Backbone interact. energy: -0.614 local terms energy: -298.504142 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -64.092 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -101.486 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -945.951549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.951549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.987133 (E_RNA) where: Base-Base interactions energy: -669.564 where: short stacking energy: -279.584 Base-Backbone interact. energy: 0.471 local terms energy: -277.894021 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -65.683 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -87.842 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -932.234639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.234639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.072803 (E_RNA) where: Base-Base interactions energy: -652.930 where: short stacking energy: -263.843 Base-Backbone interact. energy: 0.995 local terms energy: -281.138164 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -63.906 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -80.309 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -917.661415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.661415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.125360 (E_RNA) where: Base-Base interactions energy: -648.450 where: short stacking energy: -265.204 Base-Backbone interact. energy: -0.977 local terms energy: -269.698282 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -77.093 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -814.367182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.367182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.141486 (E_RNA) where: Base-Base interactions energy: -584.128 where: short stacking energy: -231.488 Base-Backbone interact. energy: 2.171 local terms energy: -233.184504 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -60.681 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -683.476983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.476983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.210495 (E_RNA) where: Base-Base interactions energy: -476.684 where: short stacking energy: -205.946 Base-Backbone interact. energy: -0.706 local terms energy: -210.820665 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -713.462001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.462001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.071945 (E_RNA) where: Base-Base interactions energy: -502.386 where: short stacking energy: -210.743 Base-Backbone interact. energy: 0.231 local terms energy: -221.916484 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -60.328 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: 10.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1095.329032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.329032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.599289 (E_RNA) where: Base-Base interactions energy: -750.804 where: short stacking energy: -325.789 Base-Backbone interact. energy: -0.460 local terms energy: -344.335611 where: bonds (distance) C4'-P energy: -65.267 bonds (distance) P-C4' energy: -62.251 flat angles C4'-P-C4' energy: -65.928 flat angles P-C4'-P energy: -53.039 tors. eta vs tors. theta energy: -97.851 Dist. restrs. and SS energy: 0.270 (S_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: 116 Temperature: 0.950000 Total energy: -1071.061114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.061114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.676876 (E_RNA) where: Base-Base interactions energy: -760.402 where: short stacking energy: -322.081 Base-Backbone interact. energy: -0.287 local terms energy: -311.987568 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -58.949 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -49.389 tors. eta vs tors. theta energy: -97.032 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1015.321746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.321746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.944093 (E_RNA) where: Base-Base interactions energy: -705.497 where: short stacking energy: -287.801 Base-Backbone interact. energy: -1.045 local terms energy: -309.402396 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -63.953 flat angles C4'-P-C4' energy: -63.680 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -88.200 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1021.250871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.250871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.819074 (E_RNA) where: Base-Base interactions energy: -712.624 where: short stacking energy: -316.175 Base-Backbone interact. energy: -0.614 local terms energy: -308.580918 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -58.550 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -50.984 tors. eta vs tors. theta energy: -95.374 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -930.692677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.692677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.878798 (E_RNA) where: Base-Base interactions energy: -678.968 where: short stacking energy: -281.145 Base-Backbone interact. energy: -0.233 local terms energy: -252.677266 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -73.374 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -940.020183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.020183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.273753 (E_RNA) where: Base-Base interactions energy: -673.931 where: short stacking energy: -279.779 Base-Backbone interact. energy: 0.060 local terms energy: -268.402273 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -77.616 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -895.347620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.347620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.157039 (E_RNA) where: Base-Base interactions energy: -640.349 where: short stacking energy: -271.021 Base-Backbone interact. energy: 1.742 local terms energy: -257.550343 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -75.094 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -838.449754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.449754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.450309 (E_RNA) where: Base-Base interactions energy: -601.343 where: short stacking energy: -244.377 Base-Backbone interact. energy: 0.885 local terms energy: -238.992877 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -69.917 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -769.564093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.564093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.743264 (E_RNA) where: Base-Base interactions energy: -547.246 where: short stacking energy: -246.628 Base-Backbone interact. energy: -0.390 local terms energy: -227.107319 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -60.356 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -649.477283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.477283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.796152 (E_RNA) where: Base-Base interactions energy: -454.884 where: short stacking energy: -212.155 Base-Backbone interact. energy: 6.356 local terms energy: -208.268382 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -54.401 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1083.597886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.597886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.887736 (E_RNA) where: Base-Base interactions energy: -761.513 where: short stacking energy: -324.077 Base-Backbone interact. energy: -0.798 local terms energy: -321.576432 where: bonds (distance) C4'-P energy: -65.215 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -63.001 flat angles P-C4'-P energy: -44.704 tors. eta vs tors. theta energy: -97.664 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1068.415087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.415087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.712440 (E_RNA) where: Base-Base interactions energy: -740.273 where: short stacking energy: -304.063 Base-Backbone interact. energy: -1.179 local terms energy: -328.260809 where: bonds (distance) C4'-P energy: -58.321 bonds (distance) P-C4' energy: -62.511 flat angles C4'-P-C4' energy: -58.400 flat angles P-C4'-P energy: -48.796 tors. eta vs tors. theta energy: -100.233 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1005.372181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.372181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.898844 (E_RNA) where: Base-Base interactions energy: -709.514 where: short stacking energy: -299.998 Base-Backbone interact. energy: -0.486 local terms energy: -295.898759 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -55.157 flat angles C4'-P-C4' energy: -59.400 flat angles P-C4'-P energy: -41.978 tors. eta vs tors. theta energy: -83.043 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1034.618127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.618127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.154477 (E_RNA) where: Base-Base interactions energy: -731.415 where: short stacking energy: -305.258 Base-Backbone interact. energy: -0.434 local terms energy: -303.305736 where: bonds (distance) C4'-P energy: -61.977 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -92.862 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -959.083441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.083441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.334437 (E_RNA) where: Base-Base interactions energy: -689.572 where: short stacking energy: -286.891 Base-Backbone interact. energy: -0.213 local terms energy: -270.549620 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -91.380 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -925.496405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.496405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.953368 (E_RNA) where: Base-Base interactions energy: -676.129 where: short stacking energy: -270.244 Base-Backbone interact. energy: 0.222 local terms energy: -250.046457 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -79.625 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -904.156519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.156519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.876297 (E_RNA) where: Base-Base interactions energy: -634.308 where: short stacking energy: -249.554 Base-Backbone interact. energy: 3.632 local terms energy: -274.200484 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -58.104 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -70.959 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -867.461174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.461174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.454439 (E_RNA) where: Base-Base interactions energy: -643.771 where: short stacking energy: -260.327 Base-Backbone interact. energy: -1.144 local terms energy: -223.539908 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -58.757 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -739.689282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.689282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.798845 (E_RNA) where: Base-Base interactions energy: -520.076 where: short stacking energy: -208.344 Base-Backbone interact. energy: -1.552 local terms energy: -223.170251 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -698.311825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.311825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.587419 (E_RNA) where: Base-Base interactions energy: -482.613 where: short stacking energy: -217.675 Base-Backbone interact. energy: 1.554 local terms energy: -223.527689 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -58.224 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1094.951027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.951027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.914271 (E_RNA) where: Base-Base interactions energy: -763.098 where: short stacking energy: -326.709 Base-Backbone interact. energy: -0.684 local terms energy: -332.131592 where: bonds (distance) C4'-P energy: -62.391 bonds (distance) P-C4' energy: -54.526 flat angles C4'-P-C4' energy: -70.032 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -101.845 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1083.265743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.265743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.894284 (E_RNA) where: Base-Base interactions energy: -755.188 where: short stacking energy: -323.526 Base-Backbone interact. energy: -0.341 local terms energy: -329.365717 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -60.956 flat angles C4'-P-C4' energy: -67.598 flat angles P-C4'-P energy: -45.224 tors. eta vs tors. theta energy: -95.897 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1001.633890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.633890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.277639 (E_RNA) where: Base-Base interactions energy: -703.793 where: short stacking energy: -292.657 Base-Backbone interact. energy: -0.309 local terms energy: -298.175690 where: bonds (distance) C4'-P energy: -65.125 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -85.834 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1009.852573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.852573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.360290 (E_RNA) where: Base-Base interactions energy: -722.165 where: short stacking energy: -306.927 Base-Backbone interact. energy: -0.555 local terms energy: -287.640611 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -95.826 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -963.280953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.280953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.175580 (E_RNA) where: Base-Base interactions energy: -691.351 where: short stacking energy: -285.106 Base-Backbone interact. energy: -0.979 local terms energy: -271.845331 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -83.443 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -931.864861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.864861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.969905 (E_RNA) where: Base-Base interactions energy: -659.005 where: short stacking energy: -276.746 Base-Backbone interact. energy: -1.411 local terms energy: -273.553481 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -85.971 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -904.451856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.451856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.726854 (E_RNA) where: Base-Base interactions energy: -648.039 where: short stacking energy: -265.901 Base-Backbone interact. energy: 2.217 local terms energy: -258.905566 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -59.459 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -74.185 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -881.031460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.031460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.745170 (E_RNA) where: Base-Base interactions energy: -639.485 where: short stacking energy: -238.474 Base-Backbone interact. energy: -1.432 local terms energy: -240.828257 where: bonds (distance) C4'-P energy: -51.530 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -65.869 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -761.160666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.160666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.322151 (E_RNA) where: Base-Base interactions energy: -546.540 where: short stacking energy: -232.398 Base-Backbone interact. energy: 0.752 local terms energy: -224.534104 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: 9.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -764.588188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.588188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.303984 (E_RNA) where: Base-Base interactions energy: -538.522 where: short stacking energy: -214.714 Base-Backbone interact. energy: 0.493 local terms energy: -232.274779 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -60.687 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -63.159 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1090.353758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.353758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.420373 (E_RNA) where: Base-Base interactions energy: -770.284 where: short stacking energy: -321.253 Base-Backbone interact. energy: -0.943 local terms energy: -320.193345 where: bonds (distance) C4'-P energy: -60.155 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -63.635 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -100.045 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1074.568990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.568990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.702065 (E_RNA) where: Base-Base interactions energy: -757.819 where: short stacking energy: -308.355 Base-Backbone interact. energy: 2.293 local terms energy: -321.176579 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -58.988 flat angles C4'-P-C4' energy: -67.741 flat angles P-C4'-P energy: -53.892 tors. eta vs tors. theta energy: -90.216 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -992.907535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.907535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.222597 (E_RNA) where: Base-Base interactions energy: -707.306 where: short stacking energy: -284.255 Base-Backbone interact. energy: -0.276 local terms energy: -285.640349 where: bonds (distance) C4'-P energy: -52.005 bonds (distance) P-C4' energy: -57.995 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -81.913 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1021.753723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.753723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.611787 (E_RNA) where: Base-Base interactions energy: -724.502 where: short stacking energy: -298.731 Base-Backbone interact. energy: -0.575 local terms energy: -298.534552 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -64.487 flat angles P-C4'-P energy: -47.411 tors. eta vs tors. theta energy: -89.414 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -953.932991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.932991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.181748 (E_RNA) where: Base-Base interactions energy: -688.663 where: short stacking energy: -279.834 Base-Backbone interact. energy: 0.627 local terms energy: -266.145820 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -62.154 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -79.155 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -954.401958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.401958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.919841 (E_RNA) where: Base-Base interactions energy: -672.402 where: short stacking energy: -289.572 Base-Backbone interact. energy: 0.224 local terms energy: -282.741693 where: bonds (distance) C4'-P energy: -58.283 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -41.815 tors. eta vs tors. theta energy: -87.948 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -903.727761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.727761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.366341 (E_RNA) where: Base-Base interactions energy: -640.118 where: short stacking energy: -276.320 Base-Backbone interact. energy: 0.020 local terms energy: -264.268029 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -77.506 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -859.226387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.226387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.945510 (E_RNA) where: Base-Base interactions energy: -600.544 where: short stacking energy: -256.409 Base-Backbone interact. energy: 1.008 local terms energy: -261.409199 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -61.215 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -68.563 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -799.245860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.245860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.110433 (E_RNA) where: Base-Base interactions energy: -562.441 where: short stacking energy: -220.647 Base-Backbone interact. energy: 0.297 local terms energy: -242.966104 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -59.110 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -772.519459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.519459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.499318 (E_RNA) where: Base-Base interactions energy: -558.887 where: short stacking energy: -212.420 Base-Backbone interact. energy: -1.450 local terms energy: -216.162236 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -55.993 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1096.947124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.947124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.578608 (E_RNA) where: Base-Base interactions energy: -765.308 where: short stacking energy: -317.263 Base-Backbone interact. energy: -0.771 local terms energy: -331.499267 where: bonds (distance) C4'-P energy: -58.907 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -62.017 flat angles P-C4'-P energy: -49.623 tors. eta vs tors. theta energy: -101.088 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1085.680935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.680935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.576353 (E_RNA) where: Base-Base interactions energy: -782.149 where: short stacking energy: -329.928 Base-Backbone interact. energy: -0.732 local terms energy: -303.695951 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -59.126 flat angles C4'-P-C4' energy: -65.635 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -94.288 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -984.009102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.009102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.626185 (E_RNA) where: Base-Base interactions energy: -699.462 where: short stacking energy: -275.876 Base-Backbone interact. energy: -0.683 local terms energy: -284.481796 where: bonds (distance) C4'-P energy: -60.777 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -60.620 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -81.800 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1026.100951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.100951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.283747 (E_RNA) where: Base-Base interactions energy: -729.115 where: short stacking energy: -297.433 Base-Backbone interact. energy: -0.652 local terms energy: -298.516547 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -61.819 flat angles P-C4'-P energy: -44.281 tors. eta vs tors. theta energy: -94.217 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -987.399960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.399960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.663826 (E_RNA) where: Base-Base interactions energy: -689.816 where: short stacking energy: -285.788 Base-Backbone interact. energy: -0.229 local terms energy: -297.619110 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -63.988 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -85.628 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -936.890365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.890365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.600710 (E_RNA) where: Base-Base interactions energy: -675.121 where: short stacking energy: -275.680 Base-Backbone interact. energy: -1.157 local terms energy: -261.323075 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -60.731 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -77.090 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -877.598401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.598401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.989046 (E_RNA) where: Base-Base interactions energy: -626.857 where: short stacking energy: -244.322 Base-Backbone interact. energy: -0.500 local terms energy: -253.631957 where: bonds (distance) C4'-P energy: -55.405 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -66.360 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -872.534721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.534721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.589588 (E_RNA) where: Base-Base interactions energy: -616.916 where: short stacking energy: -251.394 Base-Backbone interact. energy: 2.161 local terms energy: -258.834060 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -45.941 tors. eta vs tors. theta energy: -77.643 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -754.905944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.905944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.564578 (E_RNA) where: Base-Base interactions energy: -537.380 where: short stacking energy: -229.105 Base-Backbone interact. energy: 1.990 local terms energy: -222.175435 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -56.859 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -704.331114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.331114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.879694 (E_RNA) where: Base-Base interactions energy: -513.976 where: short stacking energy: -186.347 Base-Backbone interact. energy: -0.825 local terms energy: -195.078768 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1085.068072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.068072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.300697 (E_RNA) where: Base-Base interactions energy: -756.446 where: short stacking energy: -309.518 Base-Backbone interact. energy: -0.238 local terms energy: -330.615926 where: bonds (distance) C4'-P energy: -55.890 bonds (distance) P-C4' energy: -60.210 flat angles C4'-P-C4' energy: -68.719 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -99.910 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1086.364257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.364257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.934649 (E_RNA) where: Base-Base interactions energy: -763.195 where: short stacking energy: -317.390 Base-Backbone interact. energy: -0.969 local terms energy: -322.769953 where: bonds (distance) C4'-P energy: -60.128 bonds (distance) P-C4' energy: -55.018 flat angles C4'-P-C4' energy: -67.417 flat angles P-C4'-P energy: -48.646 tors. eta vs tors. theta energy: -91.561 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1025.284694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.284694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.627782 (E_RNA) where: Base-Base interactions energy: -715.962 where: short stacking energy: -293.009 Base-Backbone interact. energy: -0.882 local terms energy: -309.783995 where: bonds (distance) C4'-P energy: -52.538 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -52.234 tors. eta vs tors. theta energy: -88.831 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1027.608428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.608428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.672394 (E_RNA) where: Base-Base interactions energy: -728.125 where: short stacking energy: -298.458 Base-Backbone interact. energy: -1.787 local terms energy: -298.760317 where: bonds (distance) C4'-P energy: -53.436 bonds (distance) P-C4' energy: -60.448 flat angles C4'-P-C4' energy: -61.707 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -88.378 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -977.091805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.091805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.522484 (E_RNA) where: Base-Base interactions energy: -693.466 where: short stacking energy: -285.992 Base-Backbone interact. energy: 3.732 local terms energy: -287.788871 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -60.167 flat angles C4'-P-C4' energy: -58.179 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -73.853 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -916.994149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.994149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.456995 (E_RNA) where: Base-Base interactions energy: -656.426 where: short stacking energy: -252.818 Base-Backbone interact. energy: 0.139 local terms energy: -261.169799 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -77.903 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -906.019175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.019175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.505322 (E_RNA) where: Base-Base interactions energy: -659.643 where: short stacking energy: -251.650 Base-Backbone interact. energy: -1.151 local terms energy: -247.710555 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -68.730 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -875.376687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.376687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.223646 (E_RNA) where: Base-Base interactions energy: -610.210 where: short stacking energy: -252.333 Base-Backbone interact. energy: 0.489 local terms energy: -266.502561 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -68.845 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -67.613 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -737.797991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.797991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.400087 (E_RNA) where: Base-Base interactions energy: -531.066 where: short stacking energy: -201.369 Base-Backbone interact. energy: -1.285 local terms energy: -213.049972 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 7.602 (S_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: 121 Temperature: 1.350000 Total energy: -748.371340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.371340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.825618 (E_RNA) where: Base-Base interactions energy: -504.527 where: short stacking energy: -208.974 Base-Backbone interact. energy: 0.128 local terms energy: -251.427104 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -67.230 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1098.747072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.747072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.291393 (E_RNA) where: Base-Base interactions energy: -758.215 where: short stacking energy: -328.782 Base-Backbone interact. energy: -0.090 local terms energy: -340.986062 where: bonds (distance) C4'-P energy: -58.994 bonds (distance) P-C4' energy: -63.463 flat angles C4'-P-C4' energy: -69.220 flat angles P-C4'-P energy: -48.282 tors. eta vs tors. theta energy: -101.025 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1071.827502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.827502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.340719 (E_RNA) where: Base-Base interactions energy: -742.305 where: short stacking energy: -319.260 Base-Backbone interact. energy: 0.414 local terms energy: -330.449717 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -61.485 flat angles C4'-P-C4' energy: -66.338 flat angles P-C4'-P energy: -54.991 tors. eta vs tors. theta energy: -96.687 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1013.021184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.021184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.792047 (E_RNA) where: Base-Base interactions energy: -728.209 where: short stacking energy: -306.416 Base-Backbone interact. energy: -0.932 local terms energy: -284.650610 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -63.792 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -89.521 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1032.736603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.736603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.474137 (E_RNA) where: Base-Base interactions energy: -723.954 where: short stacking energy: -309.980 Base-Backbone interact. energy: -0.350 local terms energy: -311.170095 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -59.768 flat angles C4'-P-C4' energy: -61.599 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -92.036 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -976.699238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.699238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.216561 (E_RNA) where: Base-Base interactions energy: -704.571 where: short stacking energy: -286.389 Base-Backbone interact. energy: -2.748 local terms energy: -269.897545 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -64.226 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -77.562 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -948.108651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.108651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.449632 (E_RNA) where: Base-Base interactions energy: -673.010 where: short stacking energy: -283.030 Base-Backbone interact. energy: -0.112 local terms energy: -275.326837 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -74.521 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -872.681331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.681331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.056509 (E_RNA) where: Base-Base interactions energy: -606.901 where: short stacking energy: -251.204 Base-Backbone interact. energy: -0.081 local terms energy: -267.074417 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -60.779 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -70.441 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -839.571102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.571102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.037947 (E_RNA) where: Base-Base interactions energy: -599.715 where: short stacking energy: -259.398 Base-Backbone interact. energy: 4.354 local terms energy: -245.677360 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -72.337 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -711.529927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.529927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.118422 (E_RNA) where: Base-Base interactions energy: -510.891 where: short stacking energy: -200.568 Base-Backbone interact. energy: -2.499 local terms energy: -206.728276 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 8.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -729.254062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.254062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.163094 (E_RNA) where: Base-Base interactions energy: -521.073 where: short stacking energy: -212.393 Base-Backbone interact. energy: -0.058 local terms energy: -210.031559 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1089.650259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.650259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.616498 (E_RNA) where: Base-Base interactions energy: -753.496 where: short stacking energy: -321.712 Base-Backbone interact. energy: -1.356 local terms energy: -335.764325 where: bonds (distance) C4'-P energy: -63.761 bonds (distance) P-C4' energy: -62.702 flat angles C4'-P-C4' energy: -70.292 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -96.296 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1066.326445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.326445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.461020 (E_RNA) where: Base-Base interactions energy: -743.094 where: short stacking energy: -301.459 Base-Backbone interact. energy: 1.146 local terms energy: -324.513449 where: bonds (distance) C4'-P energy: -60.853 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -66.512 flat angles P-C4'-P energy: -45.020 tors. eta vs tors. theta energy: -97.863 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1006.187709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.187709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.439557 (E_RNA) where: Base-Base interactions energy: -709.299 where: short stacking energy: -293.577 Base-Backbone interact. energy: 0.893 local terms energy: -299.033578 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -47.572 tors. eta vs tors. theta energy: -81.942 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1007.886867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.886867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.701209 (E_RNA) where: Base-Base interactions energy: -715.383 where: short stacking energy: -293.496 Base-Backbone interact. energy: -0.472 local terms energy: -292.846017 where: bonds (distance) C4'-P energy: -59.278 bonds (distance) P-C4' energy: -57.029 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -81.829 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -998.056602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.056602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.539472 (E_RNA) where: Base-Base interactions energy: -708.883 where: short stacking energy: -280.894 Base-Backbone interact. energy: -1.094 local terms energy: -288.562476 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -60.144 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -89.996 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -929.408955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.408955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.019432 (E_RNA) where: Base-Base interactions energy: -651.827 where: short stacking energy: -266.421 Base-Backbone interact. energy: 2.524 local terms energy: -280.717242 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -59.191 flat angles C4'-P-C4' energy: -61.308 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -75.036 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -850.509410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.509410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.622516 (E_RNA) where: Base-Base interactions energy: -613.949 where: short stacking energy: -255.373 Base-Backbone interact. energy: 1.900 local terms energy: -240.573178 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -59.146 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -62.954 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -867.189031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.189031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.324922 (E_RNA) where: Base-Base interactions energy: -632.894 where: short stacking energy: -250.023 Base-Backbone interact. energy: -0.378 local terms energy: -235.053037 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -64.749 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -785.861319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.861319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.372767 (E_RNA) where: Base-Base interactions energy: -552.485 where: short stacking energy: -229.095 Base-Backbone interact. energy: 0.820 local terms energy: -240.707201 where: bonds (distance) C4'-P energy: -53.180 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -63.977 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -735.948525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.948525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.928118 (E_RNA) where: Base-Base interactions energy: -514.544 where: short stacking energy: -202.310 Base-Backbone interact. energy: -1.573 local terms energy: -222.810327 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 2.980 (S_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: 124 Temperature: 0.900000 Total energy: -1098.197637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.197637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.047810 (E_RNA) where: Base-Base interactions energy: -773.494 where: short stacking energy: -321.531 Base-Backbone interact. energy: -0.057 local terms energy: -325.496772 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -59.774 flat angles C4'-P-C4' energy: -67.057 flat angles P-C4'-P energy: -51.424 tors. eta vs tors. theta energy: -98.657 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1072.574100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.574100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.464524 (E_RNA) where: Base-Base interactions energy: -768.298 where: short stacking energy: -324.402 Base-Backbone interact. energy: -0.550 local terms energy: -305.616564 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -62.314 flat angles P-C4'-P energy: -49.216 tors. eta vs tors. theta energy: -91.193 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1015.906957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.906957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.025382 (E_RNA) where: Base-Base interactions energy: -712.678 where: short stacking energy: -301.501 Base-Backbone interact. energy: -0.430 local terms energy: -303.917404 where: bonds (distance) C4'-P energy: -54.675 bonds (distance) P-C4' energy: -59.566 flat angles C4'-P-C4' energy: -61.985 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -85.527 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -990.072597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.072597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.688523 (E_RNA) where: Base-Base interactions energy: -674.709 where: short stacking energy: -281.858 Base-Backbone interact. energy: -0.365 local terms energy: -316.613916 where: bonds (distance) C4'-P energy: -64.969 bonds (distance) P-C4' energy: -60.435 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -47.861 tors. eta vs tors. theta energy: -82.025 Dist. restrs. and SS energy: 1.616 (S_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: 124 Temperature: 1.100000 Total energy: -994.673732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.673732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.976001 (E_RNA) where: Base-Base interactions energy: -708.121 where: short stacking energy: -274.996 Base-Backbone interact. energy: -1.140 local terms energy: -285.714674 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -64.416 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -79.918 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -955.109388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.109388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.169140 (E_RNA) where: Base-Base interactions energy: -684.512 where: short stacking energy: -272.076 Base-Backbone interact. energy: 2.317 local terms energy: -275.974709 where: bonds (distance) C4'-P energy: -57.951 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -60.172 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -79.583 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -905.075649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.075649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.800159 (E_RNA) where: Base-Base interactions energy: -653.133 where: short stacking energy: -267.290 Base-Backbone interact. energy: -0.832 local terms energy: -252.835336 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -75.945 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -879.798346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.798346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.895887 (E_RNA) where: Base-Base interactions energy: -626.577 where: short stacking energy: -244.507 Base-Backbone interact. energy: 1.748 local terms energy: -256.066969 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -66.839 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -820.251647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.251647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.721923 (E_RNA) where: Base-Base interactions energy: -585.530 where: short stacking energy: -219.320 Base-Backbone interact. energy: -1.171 local terms energy: -237.021125 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -58.144 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -722.161509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.161509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.188238 (E_RNA) where: Base-Base interactions energy: -505.948 where: short stacking energy: -200.145 Base-Backbone interact. energy: -0.018 local terms energy: -219.222324 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -55.375 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1092.246172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.246172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.221704 (E_RNA) where: Base-Base interactions energy: -774.755 where: short stacking energy: -318.472 Base-Backbone interact. energy: -0.840 local terms energy: -317.626874 where: bonds (distance) C4'-P energy: -59.011 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -63.926 flat angles P-C4'-P energy: -50.925 tors. eta vs tors. theta energy: -90.709 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1036.667614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.667614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.017098 (E_RNA) where: Base-Base interactions energy: -744.798 where: short stacking energy: -307.069 Base-Backbone interact. energy: -0.183 local terms energy: -292.036142 where: bonds (distance) C4'-P energy: -53.021 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -57.688 flat angles P-C4'-P energy: -46.886 tors. eta vs tors. theta energy: -83.888 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1041.937274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.937274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.368958 (E_RNA) where: Base-Base interactions energy: -733.907 where: short stacking energy: -295.897 Base-Backbone interact. energy: -1.188 local terms energy: -307.274223 where: bonds (distance) C4'-P energy: -57.437 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -64.175 flat angles P-C4'-P energy: -48.322 tors. eta vs tors. theta energy: -84.296 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1015.178432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.178432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.899456 (E_RNA) where: Base-Base interactions energy: -723.281 where: short stacking energy: -290.717 Base-Backbone interact. energy: -0.648 local terms energy: -291.971006 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -63.387 flat angles P-C4'-P energy: -39.195 tors. eta vs tors. theta energy: -87.319 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -970.134996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.134996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.640638 (E_RNA) where: Base-Base interactions energy: -692.773 where: short stacking energy: -277.130 Base-Backbone interact. energy: -0.621 local terms energy: -277.246160 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -60.420 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -80.944 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -942.347803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.347803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.751816 (E_RNA) where: Base-Base interactions energy: -668.737 where: short stacking energy: -263.718 Base-Backbone interact. energy: 1.753 local terms energy: -277.767595 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -77.693 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -870.242506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.242506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.037145 (E_RNA) where: Base-Base interactions energy: -611.594 where: short stacking energy: -237.564 Base-Backbone interact. energy: -0.120 local terms energy: -259.323786 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -63.545 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -64.886 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -881.336566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.336566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.627201 (E_RNA) where: Base-Base interactions energy: -626.060 where: short stacking energy: -249.543 Base-Backbone interact. energy: -0.405 local terms energy: -256.161730 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -59.272 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -84.060 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -826.141897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.141897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.599938 (E_RNA) where: Base-Base interactions energy: -591.171 where: short stacking energy: -243.001 Base-Backbone interact. energy: 3.842 local terms energy: -242.271342 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -66.628 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -706.584612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.584612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.987189 (E_RNA) where: Base-Base interactions energy: -496.522 where: short stacking energy: -218.779 Base-Backbone interact. energy: -1.089 local terms energy: -215.377068 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -57.914 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1078.791158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.791158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.210520 (E_RNA) where: Base-Base interactions energy: -756.106 where: short stacking energy: -317.186 Base-Backbone interact. energy: -0.725 local terms energy: -322.379403 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -60.466 flat angles C4'-P-C4' energy: -57.291 flat angles P-C4'-P energy: -51.565 tors. eta vs tors. theta energy: -101.890 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1057.023016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.023016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.522668 (E_RNA) where: Base-Base interactions energy: -741.137 where: short stacking energy: -311.738 Base-Backbone interact. energy: 0.192 local terms energy: -316.578388 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -62.019 flat angles C4'-P-C4' energy: -66.551 flat angles P-C4'-P energy: -51.728 tors. eta vs tors. theta energy: -88.577 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1035.207100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.207100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.499063 (E_RNA) where: Base-Base interactions energy: -741.118 where: short stacking energy: -302.323 Base-Backbone interact. energy: -0.661 local terms energy: -293.720502 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -85.550 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1033.675249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.675249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.488855 (E_RNA) where: Base-Base interactions energy: -724.357 where: short stacking energy: -302.286 Base-Backbone interact. energy: -0.655 local terms energy: -309.476534 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -61.385 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -97.009 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -986.126138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.126138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.547163 (E_RNA) where: Base-Base interactions energy: -689.121 where: short stacking energy: -283.141 Base-Backbone interact. energy: -0.412 local terms energy: -297.014182 where: bonds (distance) C4'-P energy: -58.542 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -64.340 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -82.946 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -957.069446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.069446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.071087 (E_RNA) where: Base-Base interactions energy: -695.926 where: short stacking energy: -285.221 Base-Backbone interact. energy: 0.034 local terms energy: -262.178889 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -60.624 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -77.993 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -922.108358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.108358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.859539 (E_RNA) where: Base-Base interactions energy: -653.756 where: short stacking energy: -266.344 Base-Backbone interact. energy: -0.971 local terms energy: -268.133223 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -72.195 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -857.873201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.873201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.966587 (E_RNA) where: Base-Base interactions energy: -639.899 where: short stacking energy: -247.265 Base-Backbone interact. energy: 4.096 local terms energy: -224.164427 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -59.240 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -726.533525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.533525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.065974 (E_RNA) where: Base-Base interactions energy: -518.391 where: short stacking energy: -212.756 Base-Backbone interact. energy: -0.870 local terms energy: -211.805222 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -800.559136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.559136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.385812 (E_RNA) where: Base-Base interactions energy: -557.585 where: short stacking energy: -234.869 Base-Backbone interact. energy: -0.593 local terms energy: -245.207794 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -65.142 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1080.347293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.347293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.954467 (E_RNA) where: Base-Base interactions energy: -754.044 where: short stacking energy: -320.581 Base-Backbone interact. energy: -0.610 local terms energy: -326.300613 where: bonds (distance) C4'-P energy: -62.602 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -64.651 flat angles P-C4'-P energy: -50.080 tors. eta vs tors. theta energy: -97.482 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1058.610425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.610425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.612706 (E_RNA) where: Base-Base interactions energy: -753.165 where: short stacking energy: -301.484 Base-Backbone interact. energy: -0.312 local terms energy: -306.135608 where: bonds (distance) C4'-P energy: -49.607 bonds (distance) P-C4' energy: -57.956 flat angles C4'-P-C4' energy: -64.132 flat angles P-C4'-P energy: -46.426 tors. eta vs tors. theta energy: -88.015 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1032.254489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.254489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.102587 (E_RNA) where: Base-Base interactions energy: -720.980 where: short stacking energy: -298.389 Base-Backbone interact. energy: 0.907 local terms energy: -313.030045 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -57.742 flat angles C4'-P-C4' energy: -67.958 flat angles P-C4'-P energy: -49.691 tors. eta vs tors. theta energy: -85.314 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -991.853901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.853901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.653701 (E_RNA) where: Base-Base interactions energy: -704.956 where: short stacking energy: -290.784 Base-Backbone interact. energy: -0.628 local terms energy: -287.069867 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -60.687 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -85.469 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1013.814966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.814966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.490051 (E_RNA) where: Base-Base interactions energy: -710.720 where: short stacking energy: -286.727 Base-Backbone interact. energy: -2.000 local terms energy: -301.770312 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -61.827 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -91.477 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -939.950417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.950417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.856031 (E_RNA) where: Base-Base interactions energy: -670.287 where: short stacking energy: -269.778 Base-Backbone interact. energy: -0.812 local terms energy: -269.756581 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -79.675 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -881.534867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.534867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.234480 (E_RNA) where: Base-Base interactions energy: -624.372 where: short stacking energy: -266.134 Base-Backbone interact. energy: -1.017 local terms energy: -260.845629 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -61.012 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -75.124 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -877.191773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.191773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.125166 (E_RNA) where: Base-Base interactions energy: -608.569 where: short stacking energy: -255.615 Base-Backbone interact. energy: -0.578 local terms energy: -268.977826 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -60.692 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -79.101 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -722.228585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.228585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.169630 (E_RNA) where: Base-Base interactions energy: -511.996 where: short stacking energy: -219.633 Base-Backbone interact. energy: -0.759 local terms energy: -220.415134 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -56.648 Dist. restrs. and SS energy: 10.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -809.321358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.321358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.163833 (E_RNA) where: Base-Base interactions energy: -596.110 where: short stacking energy: -246.298 Base-Backbone interact. energy: -0.344 local terms energy: -219.709974 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -64.478 Dist. restrs. and SS energy: 6.842 (S_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: 128 Temperature: 0.900000 Total energy: -1094.373718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.373718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.078718 (E_RNA) where: Base-Base interactions energy: -757.942 where: short stacking energy: -326.621 Base-Backbone interact. energy: 0.886 local terms energy: -338.022687 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -61.546 flat angles C4'-P-C4' energy: -69.094 flat angles P-C4'-P energy: -47.152 tors. eta vs tors. theta energy: -100.904 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1081.528057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.528057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.437451 (E_RNA) where: Base-Base interactions energy: -775.243 where: short stacking energy: -323.106 Base-Backbone interact. energy: -0.746 local terms energy: -306.448303 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -63.977 flat angles P-C4'-P energy: -51.784 tors. eta vs tors. theta energy: -93.141 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1025.813804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.813804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.213742 (E_RNA) where: Base-Base interactions energy: -717.449 where: short stacking energy: -295.922 Base-Backbone interact. energy: -0.636 local terms energy: -308.129340 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -59.950 flat angles C4'-P-C4' energy: -59.522 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -90.670 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -997.942699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.942699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.410349 (E_RNA) where: Base-Base interactions energy: -718.551 where: short stacking energy: -293.720 Base-Backbone interact. energy: -0.830 local terms energy: -280.029875 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -54.671 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -40.846 tors. eta vs tors. theta energy: -84.942 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -987.713352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.713352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.168672 (E_RNA) where: Base-Base interactions energy: -688.842 where: short stacking energy: -296.990 Base-Backbone interact. energy: -0.646 local terms energy: -298.680613 where: bonds (distance) C4'-P energy: -57.713 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -43.950 tors. eta vs tors. theta energy: -89.135 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -943.009056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.009056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.319777 (E_RNA) where: Base-Base interactions energy: -670.568 where: short stacking energy: -258.691 Base-Backbone interact. energy: -0.085 local terms energy: -272.666603 where: bonds (distance) C4'-P energy: -57.817 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -80.489 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -910.336424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.336424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.709174 (E_RNA) where: Base-Base interactions energy: -640.605 where: short stacking energy: -276.628 Base-Backbone interact. energy: 0.418 local terms energy: -273.521717 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -58.223 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -74.118 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -848.865238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.865238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.302846 (E_RNA) where: Base-Base interactions energy: -604.773 where: short stacking energy: -238.623 Base-Backbone interact. energy: -1.291 local terms energy: -244.239369 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -57.181 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -823.221493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.221493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.481302 (E_RNA) where: Base-Base interactions energy: -608.399 where: short stacking energy: -230.329 Base-Backbone interact. energy: -0.899 local terms energy: -217.183457 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -55.473 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -702.914605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.914605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.731751 (E_RNA) where: Base-Base interactions energy: -489.676 where: short stacking energy: -184.247 Base-Backbone interact. energy: -1.530 local terms energy: -214.526277 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1096.238998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.238998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.812438 (E_RNA) where: Base-Base interactions energy: -760.253 where: short stacking energy: -325.264 Base-Backbone interact. energy: -0.679 local terms energy: -336.880148 where: bonds (distance) C4'-P energy: -58.284 bonds (distance) P-C4' energy: -61.699 flat angles C4'-P-C4' energy: -69.065 flat angles P-C4'-P energy: -45.867 tors. eta vs tors. theta energy: -101.964 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1074.099467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.099467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.752652 (E_RNA) where: Base-Base interactions energy: -770.465 where: short stacking energy: -319.975 Base-Backbone interact. energy: 1.791 local terms energy: -307.078758 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -57.460 flat angles C4'-P-C4' energy: -65.345 flat angles P-C4'-P energy: -43.761 tors. eta vs tors. theta energy: -91.492 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1031.569576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.569576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.946023 (E_RNA) where: Base-Base interactions energy: -723.478 where: short stacking energy: -309.415 Base-Backbone interact. energy: -0.649 local terms energy: -307.818424 where: bonds (distance) C4'-P energy: -54.483 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -45.749 tors. eta vs tors. theta energy: -92.458 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -991.717394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.717394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.307982 (E_RNA) where: Base-Base interactions energy: -720.916 where: short stacking energy: -291.771 Base-Backbone interact. energy: -0.763 local terms energy: -271.629287 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -54.799 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -77.948 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -988.187912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.187912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.923921 (E_RNA) where: Base-Base interactions energy: -702.931 where: short stacking energy: -290.407 Base-Backbone interact. energy: -0.118 local terms energy: -285.875139 where: bonds (distance) C4'-P energy: -54.128 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -82.153 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -906.688196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.688196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.113901 (E_RNA) where: Base-Base interactions energy: -653.217 where: short stacking energy: -265.675 Base-Backbone interact. energy: -0.568 local terms energy: -254.329148 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -67.117 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -934.604568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.604568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.810661 (E_RNA) where: Base-Base interactions energy: -681.333 where: short stacking energy: -271.327 Base-Backbone interact. energy: 0.502 local terms energy: -253.979852 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -83.314 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -854.030617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.030617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.009342 (E_RNA) where: Base-Base interactions energy: -612.488 where: short stacking energy: -244.553 Base-Backbone interact. energy: 0.006 local terms energy: -243.526768 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -70.098 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -821.735997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.735997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.319588 (E_RNA) where: Base-Base interactions energy: -581.406 where: short stacking energy: -228.045 Base-Backbone interact. energy: 2.490 local terms energy: -244.403682 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -65.126 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -716.092092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.092092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.984378 (E_RNA) where: Base-Base interactions energy: -485.761 where: short stacking energy: -178.867 Base-Backbone interact. energy: -0.963 local terms energy: -237.261135 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 7.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1090.390174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.390174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.000631 (E_RNA) where: Base-Base interactions energy: -765.920 where: short stacking energy: -321.904 Base-Backbone interact. energy: -0.394 local terms energy: -325.686953 where: bonds (distance) C4'-P energy: -62.185 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -67.023 flat angles P-C4'-P energy: -40.447 tors. eta vs tors. theta energy: -97.786 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1083.415192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.415192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.760328 (E_RNA) where: Base-Base interactions energy: -750.117 where: short stacking energy: -322.354 Base-Backbone interact. energy: -0.962 local terms energy: -334.682282 where: bonds (distance) C4'-P energy: -67.117 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -69.953 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -100.441 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1007.158898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.158898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.596936 (E_RNA) where: Base-Base interactions energy: -707.480 where: short stacking energy: -297.582 Base-Backbone interact. energy: 0.562 local terms energy: -300.678773 where: bonds (distance) C4'-P energy: -53.836 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -61.031 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -95.250 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1001.325659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.325659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.013539 (E_RNA) where: Base-Base interactions energy: -705.874 where: short stacking energy: -279.148 Base-Backbone interact. energy: 0.129 local terms energy: -297.268553 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -61.548 flat angles P-C4'-P energy: -49.550 tors. eta vs tors. theta energy: -82.729 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -982.872405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.872405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.311670 (E_RNA) where: Base-Base interactions energy: -720.209 where: short stacking energy: -285.540 Base-Backbone interact. energy: -0.592 local terms energy: -262.510575 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -81.197 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -911.165043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.165043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.605813 (E_RNA) where: Base-Base interactions energy: -663.365 where: short stacking energy: -247.240 Base-Backbone interact. energy: 2.516 local terms energy: -251.756536 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -60.535 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -60.418 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -928.310981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.310981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.624791 (E_RNA) where: Base-Base interactions energy: -670.467 where: short stacking energy: -274.642 Base-Backbone interact. energy: -1.080 local terms energy: -257.077330 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -40.668 tors. eta vs tors. theta energy: -75.011 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -816.352540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.352540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.724370 (E_RNA) where: Base-Base interactions energy: -582.909 where: short stacking energy: -243.631 Base-Backbone interact. energy: 0.551 local terms energy: -238.366459 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -63.199 Dist. restrs. and SS energy: 4.372 (S_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: 130 Temperature: 1.300000 Total energy: -818.632368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.632368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.412758 (E_RNA) where: Base-Base interactions energy: -582.787 where: short stacking energy: -250.593 Base-Backbone interact. energy: -0.655 local terms energy: -240.970983 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -57.433 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -61.922 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -714.435570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.435570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.240506 (E_RNA) where: Base-Base interactions energy: -491.562 where: short stacking energy: -205.569 Base-Backbone interact. energy: 0.673 local terms energy: -230.351196 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -59.598 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1084.986855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.986855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.688798 (E_RNA) where: Base-Base interactions energy: -753.913 where: short stacking energy: -322.361 Base-Backbone interact. energy: 1.745 local terms energy: -333.520521 where: bonds (distance) C4'-P energy: -59.563 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -71.312 flat angles P-C4'-P energy: -47.820 tors. eta vs tors. theta energy: -94.822 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1074.915117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.915117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.184370 (E_RNA) where: Base-Base interactions energy: -756.512 where: short stacking energy: -314.884 Base-Backbone interact. energy: -1.248 local terms energy: -317.424614 where: bonds (distance) C4'-P energy: -57.005 bonds (distance) P-C4' energy: -61.654 flat angles C4'-P-C4' energy: -67.926 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -92.124 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1030.407725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.407725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.772678 (E_RNA) where: Base-Base interactions energy: -746.803 where: short stacking energy: -309.865 Base-Backbone interact. energy: -0.428 local terms energy: -283.541731 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -61.761 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -93.016 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -989.383044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.383044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.994985 (E_RNA) where: Base-Base interactions energy: -704.372 where: short stacking energy: -290.586 Base-Backbone interact. energy: 0.823 local terms energy: -286.446454 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -66.414 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -83.322 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -987.304798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.304798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.841707 (E_RNA) where: Base-Base interactions energy: -688.842 where: short stacking energy: -260.181 Base-Backbone interact. energy: -0.754 local terms energy: -298.245903 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -63.128 flat angles C4'-P-C4' energy: -62.456 flat angles P-C4'-P energy: -46.089 tors. eta vs tors. theta energy: -75.295 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -943.996327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.996327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.344180 (E_RNA) where: Base-Base interactions energy: -672.857 where: short stacking energy: -283.334 Base-Backbone interact. energy: 4.765 local terms energy: -276.252285 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -57.123 flat angles P-C4'-P energy: -40.775 tors. eta vs tors. theta energy: -79.707 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -888.239244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.239244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.793129 (E_RNA) where: Base-Base interactions energy: -626.838 where: short stacking energy: -256.121 Base-Backbone interact. energy: -0.625 local terms energy: -262.329454 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -56.798 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -78.160 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -842.513236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.513236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.267349 (E_RNA) where: Base-Base interactions energy: -601.722 where: short stacking energy: -240.174 Base-Backbone interact. energy: -0.064 local terms energy: -243.481302 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -64.049 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -822.945626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.945626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.404525 (E_RNA) where: Base-Base interactions energy: -574.238 where: short stacking energy: -242.770 Base-Backbone interact. energy: -1.071 local terms energy: -251.095508 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -70.022 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -725.165418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.165418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.570322 (E_RNA) where: Base-Base interactions energy: -512.476 where: short stacking energy: -208.429 Base-Backbone interact. energy: -0.305 local terms energy: -216.789789 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1097.487142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.487142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.239589 (E_RNA) where: Base-Base interactions energy: -773.048 where: short stacking energy: -331.702 Base-Backbone interact. energy: -0.322 local terms energy: -324.869720 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -66.454 flat angles P-C4'-P energy: -48.988 tors. eta vs tors. theta energy: -101.879 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1058.903334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.903334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.579465 (E_RNA) where: Base-Base interactions energy: -745.214 where: short stacking energy: -319.962 Base-Backbone interact. energy: -0.125 local terms energy: -315.240175 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -61.626 flat angles P-C4'-P energy: -47.120 tors. eta vs tors. theta energy: -99.965 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1008.380078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.380078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.251610 (E_RNA) where: Base-Base interactions energy: -703.049 where: short stacking energy: -290.120 Base-Backbone interact. energy: -1.010 local terms energy: -305.191997 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -63.969 flat angles P-C4'-P energy: -47.160 tors. eta vs tors. theta energy: -85.697 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -993.751005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.751005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.785854 (E_RNA) where: Base-Base interactions energy: -702.598 where: short stacking energy: -276.306 Base-Backbone interact. energy: -2.195 local terms energy: -289.992394 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -62.731 flat angles P-C4'-P energy: -42.798 tors. eta vs tors. theta energy: -78.518 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -979.094735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.094735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.659519 (E_RNA) where: Base-Base interactions energy: -692.240 where: short stacking energy: -255.684 Base-Backbone interact. energy: -0.554 local terms energy: -286.865151 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -42.377 tors. eta vs tors. theta energy: -77.662 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -934.623204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.623204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.906014 (E_RNA) where: Base-Base interactions energy: -659.724 where: short stacking energy: -262.625 Base-Backbone interact. energy: -1.147 local terms energy: -274.035009 where: bonds (distance) C4'-P energy: -54.083 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -71.244 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -880.084734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.084734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.553254 (E_RNA) where: Base-Base interactions energy: -606.821 where: short stacking energy: -249.647 Base-Backbone interact. energy: 1.820 local terms energy: -278.551751 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -57.195 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -74.621 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -819.694293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.694293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.719250 (E_RNA) where: Base-Base interactions energy: -593.770 where: short stacking energy: -222.981 Base-Backbone interact. energy: 1.044 local terms energy: -227.992566 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -63.644 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -829.164487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.164487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.782218 (E_RNA) where: Base-Base interactions energy: -595.842 where: short stacking energy: -241.948 Base-Backbone interact. energy: -0.445 local terms energy: -236.494848 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -62.221 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -687.217540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.217540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.908776 (E_RNA) where: Base-Base interactions energy: -504.571 where: short stacking energy: -221.322 Base-Backbone interact. energy: -1.991 local terms energy: -190.346493 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -53.338 Dist. restrs. and SS energy: 9.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1104.471271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.471271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.785808 (E_RNA) where: Base-Base interactions energy: -775.884 where: short stacking energy: -321.768 Base-Backbone interact. energy: -0.120 local terms energy: -328.782431 where: bonds (distance) C4'-P energy: -64.446 bonds (distance) P-C4' energy: -60.747 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -41.880 tors. eta vs tors. theta energy: -97.360 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1067.325429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.325429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.640364 (E_RNA) where: Base-Base interactions energy: -760.322 where: short stacking energy: -314.426 Base-Backbone interact. energy: -0.986 local terms energy: -306.331662 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -58.969 flat angles C4'-P-C4' energy: -65.657 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -94.065 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1011.849066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.849066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.406283 (E_RNA) where: Base-Base interactions energy: -713.024 where: short stacking energy: -284.956 Base-Backbone interact. energy: -1.838 local terms energy: -297.544052 where: bonds (distance) C4'-P energy: -56.360 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -65.596 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -82.391 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -990.634633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.634633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.249004 (E_RNA) where: Base-Base interactions energy: -703.008 where: short stacking energy: -283.892 Base-Backbone interact. energy: -0.045 local terms energy: -288.196254 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -59.313 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -87.259 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -983.326156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.326156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.098814 (E_RNA) where: Base-Base interactions energy: -694.943 where: short stacking energy: -269.870 Base-Backbone interact. energy: -1.810 local terms energy: -287.345607 where: bonds (distance) C4'-P energy: -56.062 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -68.242 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -74.387 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -944.805292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.805292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.000072 (E_RNA) where: Base-Base interactions energy: -678.548 where: short stacking energy: -265.865 Base-Backbone interact. energy: 3.305 local terms energy: -269.756249 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -60.811 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -72.599 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -876.365758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.365758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.671182 (E_RNA) where: Base-Base interactions energy: -623.303 where: short stacking energy: -253.363 Base-Backbone interact. energy: -2.127 local terms energy: -252.240999 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -55.326 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -77.413 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -856.596252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.596252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.348356 (E_RNA) where: Base-Base interactions energy: -603.383 where: short stacking energy: -235.445 Base-Backbone interact. energy: -0.978 local terms energy: -255.987039 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -62.395 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -72.626 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -806.402049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.402049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.434145 (E_RNA) where: Base-Base interactions energy: -565.917 where: short stacking energy: -220.662 Base-Backbone interact. energy: -0.890 local terms energy: -242.627523 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -64.333 Dist. restrs. and SS energy: 3.032 (S_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: 133 Temperature: 1.350000 Total energy: -711.273758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.273758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.033631 (E_RNA) where: Base-Base interactions energy: -498.757 where: short stacking energy: -206.324 Base-Backbone interact. energy: -1.201 local terms energy: -215.075606 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1101.324164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.324164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.659796 (E_RNA) where: Base-Base interactions energy: -759.434 where: short stacking energy: -326.206 Base-Backbone interact. energy: -0.468 local terms energy: -341.758221 where: bonds (distance) C4'-P energy: -59.336 bonds (distance) P-C4' energy: -68.211 flat angles C4'-P-C4' energy: -71.274 flat angles P-C4'-P energy: -45.248 tors. eta vs tors. theta energy: -97.689 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1077.865426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.865426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.706141 (E_RNA) where: Base-Base interactions energy: -754.093 where: short stacking energy: -319.873 Base-Backbone interact. energy: -0.774 local terms energy: -324.839283 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -58.081 flat angles C4'-P-C4' energy: -63.254 flat angles P-C4'-P energy: -50.786 tors. eta vs tors. theta energy: -95.938 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1032.847518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.847518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.721808 (E_RNA) where: Base-Base interactions energy: -732.905 where: short stacking energy: -301.881 Base-Backbone interact. energy: -1.028 local terms energy: -299.788435 where: bonds (distance) C4'-P energy: -52.102 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -91.301 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1005.123974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.123974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.885128 (E_RNA) where: Base-Base interactions energy: -724.640 where: short stacking energy: -272.774 Base-Backbone interact. energy: -0.035 local terms energy: -281.209939 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -43.297 tors. eta vs tors. theta energy: -84.204 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -967.723314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.723314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.772516 (E_RNA) where: Base-Base interactions energy: -683.588 where: short stacking energy: -283.756 Base-Backbone interact. energy: -0.945 local terms energy: -284.239494 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -63.249 flat angles P-C4'-P energy: -45.020 tors. eta vs tors. theta energy: -84.753 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -953.845241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.845241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.544940 (E_RNA) where: Base-Base interactions energy: -685.404 where: short stacking energy: -281.861 Base-Backbone interact. energy: -0.065 local terms energy: -269.076086 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -58.414 flat angles P-C4'-P energy: -45.008 tors. eta vs tors. theta energy: -77.373 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -867.389140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.389140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.544307 (E_RNA) where: Base-Base interactions energy: -627.438 where: short stacking energy: -261.070 Base-Backbone interact. energy: 2.299 local terms energy: -245.406025 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -73.080 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -889.478212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.478212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.952558 (E_RNA) where: Base-Base interactions energy: -628.461 where: short stacking energy: -268.808 Base-Backbone interact. energy: -0.525 local terms energy: -263.966549 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -64.809 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -81.571 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -792.259060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.259060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.271667 (E_RNA) where: Base-Base interactions energy: -553.464 where: short stacking energy: -222.592 Base-Backbone interact. energy: -1.200 local terms energy: -239.607725 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -63.368 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -676.378917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.378917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.046161 (E_RNA) where: Base-Base interactions energy: -467.507 where: short stacking energy: -199.489 Base-Backbone interact. energy: 5.141 local terms energy: -216.680598 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1105.571463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.571463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.202274 (E_RNA) where: Base-Base interactions energy: -771.271 where: short stacking energy: -324.104 Base-Backbone interact. energy: 0.042 local terms energy: -334.973715 where: bonds (distance) C4'-P energy: -60.718 bonds (distance) P-C4' energy: -62.703 flat angles C4'-P-C4' energy: -66.451 flat angles P-C4'-P energy: -42.696 tors. eta vs tors. theta energy: -102.406 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1075.217202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.217202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.567977 (E_RNA) where: Base-Base interactions energy: -767.173 where: short stacking energy: -319.329 Base-Backbone interact. energy: -0.390 local terms energy: -308.005224 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -66.254 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -95.986 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1039.534512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.534512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.788044 (E_RNA) where: Base-Base interactions energy: -715.837 where: short stacking energy: -306.360 Base-Backbone interact. energy: -1.620 local terms energy: -322.330793 where: bonds (distance) C4'-P energy: -57.089 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -67.116 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -98.321 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1008.417945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.417945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.090268 (E_RNA) where: Base-Base interactions energy: -721.774 where: short stacking energy: -283.312 Base-Backbone interact. energy: 4.484 local terms energy: -291.801026 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -56.636 flat angles C4'-P-C4' energy: -68.583 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -77.278 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -986.859215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.859215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.908559 (E_RNA) where: Base-Base interactions energy: -693.402 where: short stacking energy: -291.094 Base-Backbone interact. energy: -1.288 local terms energy: -294.218239 where: bonds (distance) C4'-P energy: -55.361 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -69.451 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -87.166 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -953.027932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.027932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.867833 (E_RNA) where: Base-Base interactions energy: -658.564 where: short stacking energy: -287.667 Base-Backbone interact. energy: -1.093 local terms energy: -294.211193 where: bonds (distance) C4'-P energy: -51.694 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -89.802 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -850.918715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.918715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.360986 (E_RNA) where: Base-Base interactions energy: -606.156 where: short stacking energy: -245.535 Base-Backbone interact. energy: -0.180 local terms energy: -248.025155 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -68.516 Dist. restrs. and SS energy: 3.442 (S_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: 135 Temperature: 1.250000 Total energy: -874.472917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.472917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.280725 (E_RNA) where: Base-Base interactions energy: -613.475 where: short stacking energy: -259.815 Base-Backbone interact. energy: -0.963 local terms energy: -261.842915 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -56.060 flat angles C4'-P-C4' energy: -66.482 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -69.934 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -767.360630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.360630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.083730 (E_RNA) where: Base-Base interactions energy: -535.735 where: short stacking energy: -223.939 Base-Backbone interact. energy: -0.417 local terms energy: -238.932059 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -64.737 Dist. restrs. and SS energy: 7.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -708.635024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.635024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.870687 (E_RNA) where: Base-Base interactions energy: -490.894 where: short stacking energy: -200.781 Base-Backbone interact. energy: 0.453 local terms energy: -219.429830 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -58.166 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1087.892444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.892444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.372765 (E_RNA) where: Base-Base interactions energy: -775.761 where: short stacking energy: -324.016 Base-Backbone interact. energy: -0.047 local terms energy: -313.564590 where: bonds (distance) C4'-P energy: -56.694 bonds (distance) P-C4' energy: -55.992 flat angles C4'-P-C4' energy: -63.418 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -97.345 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1082.096745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.096745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.422316 (E_RNA) where: Base-Base interactions energy: -758.288 where: short stacking energy: -328.981 Base-Backbone interact. energy: 1.369 local terms energy: -325.503444 where: bonds (distance) C4'-P energy: -63.419 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -66.431 flat angles P-C4'-P energy: -43.459 tors. eta vs tors. theta energy: -103.008 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1013.365973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.365973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.850080 (E_RNA) where: Base-Base interactions energy: -708.574 where: short stacking energy: -298.074 Base-Backbone interact. energy: -0.322 local terms energy: -304.954490 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -65.984 flat angles P-C4'-P energy: -47.309 tors. eta vs tors. theta energy: -92.120 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -997.034737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.034737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.339613 (E_RNA) where: Base-Base interactions energy: -710.209 where: short stacking energy: -283.288 Base-Backbone interact. energy: -0.646 local terms energy: -286.484276 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -58.469 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -86.649 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -967.373221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.373221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.745432 (E_RNA) where: Base-Base interactions energy: -688.877 where: short stacking energy: -283.448 Base-Backbone interact. energy: -0.127 local terms energy: -278.741789 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -78.076 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -948.011210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.011210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.620388 (E_RNA) where: Base-Base interactions energy: -666.304 where: short stacking energy: -270.986 Base-Backbone interact. energy: -0.548 local terms energy: -282.768022 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -46.742 tors. eta vs tors. theta energy: -81.567 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -910.033238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.033238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.985776 (E_RNA) where: Base-Base interactions energy: -629.320 where: short stacking energy: -268.044 Base-Backbone interact. energy: -0.413 local terms energy: -281.252702 where: bonds (distance) C4'-P energy: -54.078 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -60.012 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -74.327 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -846.440546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.440546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.212310 (E_RNA) where: Base-Base interactions energy: -626.959 where: short stacking energy: -249.941 Base-Backbone interact. energy: 6.899 local terms energy: -229.152002 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -63.813 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -791.649904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.649904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.898869 (E_RNA) where: Base-Base interactions energy: -574.822 where: short stacking energy: -233.440 Base-Backbone interact. energy: -2.012 local terms energy: -218.064138 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -58.252 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -714.664897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.664897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.109616 (E_RNA) where: Base-Base interactions energy: -501.056 where: short stacking energy: -209.506 Base-Backbone interact. energy: -1.329 local terms energy: -216.724817 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -60.248 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -57.892 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. 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: -1087.257992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.257992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.604578 (E_RNA) where: Base-Base interactions energy: -754.339 where: short stacking energy: -318.593 Base-Backbone interact. energy: -0.168 local terms energy: -334.096984 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -63.169 flat angles C4'-P-C4' energy: -65.737 flat angles P-C4'-P energy: -54.635 tors. eta vs tors. theta energy: -97.966 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1041.360977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.360977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.480453 (E_RNA) where: Base-Base interactions energy: -734.236 where: short stacking energy: -308.961 Base-Backbone interact. energy: -0.807 local terms energy: -306.437346 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -59.622 flat angles C4'-P-C4' energy: -67.590 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -88.543 Dist. restrs. and SS energy: 0.119 (S_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: 137 Temperature: 1.000000 Total energy: -1050.971634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.971634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.287837 (E_RNA) where: Base-Base interactions energy: -737.110 where: short stacking energy: -311.563 Base-Backbone interact. energy: -1.099 local terms energy: -313.078953 where: bonds (distance) C4'-P energy: -63.956 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -61.746 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -93.810 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1003.810055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.810055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.029856 (E_RNA) where: Base-Base interactions energy: -719.803 where: short stacking energy: -297.716 Base-Backbone interact. energy: 0.279 local terms energy: -284.506647 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -44.203 tors. eta vs tors. theta energy: -87.540 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -964.971318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.971318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.352257 (E_RNA) where: Base-Base interactions energy: -684.987 where: short stacking energy: -285.651 Base-Backbone interact. energy: -0.500 local terms energy: -279.865106 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -58.405 flat angles C4'-P-C4' energy: -61.322 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -83.931 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -959.591572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.591572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.980141 (E_RNA) where: Base-Base interactions energy: -690.244 where: short stacking energy: -292.699 Base-Backbone interact. energy: 4.504 local terms energy: -274.240291 where: bonds (distance) C4'-P energy: -56.125 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -85.830 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -905.619981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.619981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.867495 (E_RNA) where: Base-Base interactions energy: -647.134 where: short stacking energy: -267.393 Base-Backbone interact. energy: 0.069 local terms energy: -259.803081 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -73.524 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -819.389012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.389012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.877621 (E_RNA) where: Base-Base interactions energy: -579.909 where: short stacking energy: -238.827 Base-Backbone interact. energy: -1.442 local terms energy: -243.526718 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -71.958 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -858.312764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.312764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.863979 (E_RNA) where: Base-Base interactions energy: -611.895 where: short stacking energy: -232.384 Base-Backbone interact. energy: 4.332 local terms energy: -257.300329 where: bonds (distance) C4'-P energy: -56.005 bonds (distance) P-C4' energy: -57.498 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -64.211 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -712.724816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.724816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.761460 (E_RNA) where: Base-Base interactions energy: -495.125 where: short stacking energy: -204.649 Base-Backbone interact. energy: -0.759 local terms energy: -221.877974 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1089.770382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.770382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.634560 (E_RNA) where: Base-Base interactions energy: -767.664 where: short stacking energy: -317.368 Base-Backbone interact. energy: -0.993 local terms energy: -321.977347 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -57.545 flat angles C4'-P-C4' energy: -63.918 flat angles P-C4'-P energy: -48.663 tors. eta vs tors. theta energy: -96.846 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1046.822450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.822450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.229061 (E_RNA) where: Base-Base interactions energy: -759.655 where: short stacking energy: -310.090 Base-Backbone interact. energy: -1.239 local terms energy: -286.335076 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -59.133 flat angles P-C4'-P energy: -42.729 tors. eta vs tors. theta energy: -92.361 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1048.383765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.383765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.716578 (E_RNA) where: Base-Base interactions energy: -743.777 where: short stacking energy: -314.550 Base-Backbone interact. energy: -0.725 local terms energy: -304.213862 where: bonds (distance) C4'-P energy: -55.065 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -58.879 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -94.591 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -994.611200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.611200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.591026 (E_RNA) where: Base-Base interactions energy: -702.587 where: short stacking energy: -314.696 Base-Backbone interact. energy: -1.688 local terms energy: -291.315902 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -66.260 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -89.994 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -997.511698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.511698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.817693 (E_RNA) where: Base-Base interactions energy: -687.072 where: short stacking energy: -288.962 Base-Backbone interact. energy: -0.681 local terms energy: -310.064334 where: bonds (distance) C4'-P energy: -62.577 bonds (distance) P-C4' energy: -58.307 flat angles C4'-P-C4' energy: -62.439 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -84.678 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -933.250315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.250315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.862976 (E_RNA) where: Base-Base interactions energy: -659.559 where: short stacking energy: -259.963 Base-Backbone interact. energy: -1.046 local terms energy: -273.257260 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -59.815 flat angles P-C4'-P energy: -39.974 tors. eta vs tors. theta energy: -80.111 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -901.463171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.463171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.870765 (E_RNA) where: Base-Base interactions energy: -641.514 where: short stacking energy: -266.214 Base-Backbone interact. energy: 0.048 local terms energy: -263.404307 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -71.332 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -833.797381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.797381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.712691 (E_RNA) where: Base-Base interactions energy: -578.844 where: short stacking energy: -239.422 Base-Backbone interact. energy: -0.071 local terms energy: -259.797754 where: bonds (distance) C4'-P energy: -52.592 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -66.499 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -736.199260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.199260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.633563 (E_RNA) where: Base-Base interactions energy: -517.523 where: short stacking energy: -223.941 Base-Backbone interact. energy: -0.237 local terms energy: -222.873646 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -66.160 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -785.927836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.927836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.172773 (E_RNA) where: Base-Base interactions energy: -560.144 where: short stacking energy: -221.135 Base-Backbone interact. energy: 0.557 local terms energy: -235.586112 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -55.847 Dist. restrs. and SS energy: 9.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1098.091413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.091413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.730261 (E_RNA) where: Base-Base interactions energy: -783.213 where: short stacking energy: -320.088 Base-Backbone interact. energy: 0.305 local terms energy: -315.822044 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -58.101 flat angles C4'-P-C4' energy: -57.038 flat angles P-C4'-P energy: -47.888 tors. eta vs tors. theta energy: -98.744 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1048.320634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.320634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.706829 (E_RNA) where: Base-Base interactions energy: -743.886 where: short stacking energy: -315.917 Base-Backbone interact. energy: -0.834 local terms energy: -303.987242 where: bonds (distance) C4'-P energy: -58.192 bonds (distance) P-C4' energy: -55.208 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -88.237 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1034.924455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.924455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.186679 (E_RNA) where: Base-Base interactions energy: -728.373 where: short stacking energy: -313.065 Base-Backbone interact. energy: -0.148 local terms energy: -306.665479 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -63.688 flat angles C4'-P-C4' energy: -64.333 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -92.943 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1013.769805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.769805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.285926 (E_RNA) where: Base-Base interactions energy: -711.552 where: short stacking energy: -293.305 Base-Backbone interact. energy: -0.169 local terms energy: -302.564789 where: bonds (distance) C4'-P energy: -60.283 bonds (distance) P-C4' energy: -54.981 flat angles C4'-P-C4' energy: -66.440 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -83.336 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -997.430036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.430036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.792279 (E_RNA) where: Base-Base interactions energy: -707.437 where: short stacking energy: -275.434 Base-Backbone interact. energy: -0.911 local terms energy: -289.444424 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -57.060 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -84.816 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -930.669626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.669626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.565177 (E_RNA) where: Base-Base interactions energy: -665.557 where: short stacking energy: -271.761 Base-Backbone interact. energy: -1.435 local terms energy: -264.573510 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -81.697 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -904.733185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.733185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.442053 (E_RNA) where: Base-Base interactions energy: -636.087 where: short stacking energy: -256.329 Base-Backbone interact. energy: -1.177 local terms energy: -269.178082 where: bonds (distance) C4'-P energy: -56.265 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -78.090 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. 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: -825.166523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.166523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.287806 (E_RNA) where: Base-Base interactions energy: -598.518 where: short stacking energy: -242.196 Base-Backbone interact. energy: -0.775 local terms energy: -235.994726 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -66.182 Dist. restrs. and SS energy: 10.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -734.455247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.455247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.006852 (E_RNA) where: Base-Base interactions energy: -514.688 where: short stacking energy: -211.238 Base-Backbone interact. energy: -1.988 local terms energy: -224.330421 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -769.281960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.281960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.877715 (E_RNA) where: Base-Base interactions energy: -537.378 where: short stacking energy: -232.806 Base-Backbone interact. energy: 2.140 local terms energy: -235.640002 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -70.051 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1102.759085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.759085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.985551 (E_RNA) where: Base-Base interactions energy: -780.541 where: short stacking energy: -331.302 Base-Backbone interact. energy: -0.077 local terms energy: -323.368323 where: bonds (distance) C4'-P energy: -57.712 bonds (distance) P-C4' energy: -58.535 flat angles C4'-P-C4' energy: -64.084 flat angles P-C4'-P energy: -41.943 tors. eta vs tors. theta energy: -101.094 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1030.578845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.578845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.360040 (E_RNA) where: Base-Base interactions energy: -737.213 where: short stacking energy: -295.184 Base-Backbone interact. energy: -0.281 local terms energy: -293.866432 where: bonds (distance) C4'-P energy: -63.256 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -89.319 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1045.961193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.961193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.803080 (E_RNA) where: Base-Base interactions energy: -734.271 where: short stacking energy: -309.268 Base-Backbone interact. energy: 0.268 local terms energy: -312.800193 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -65.462 flat angles P-C4'-P energy: -47.021 tors. eta vs tors. theta energy: -95.260 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1011.914230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.914230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.895400 (E_RNA) where: Base-Base interactions energy: -721.867 where: short stacking energy: -278.414 Base-Backbone interact. energy: -2.264 local terms energy: -288.764562 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -65.882 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -83.960 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -975.990115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.990115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.359758 (E_RNA) where: Base-Base interactions energy: -705.221 where: short stacking energy: -294.149 Base-Backbone interact. energy: 1.281 local terms energy: -272.419988 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -55.358 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -83.816 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -960.924394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.924394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.972615 (E_RNA) where: Base-Base interactions energy: -689.613 where: short stacking energy: -277.835 Base-Backbone interact. energy: -2.220 local terms energy: -270.139358 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -60.291 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -81.333 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -895.923004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.923004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.303563 (E_RNA) where: Base-Base interactions energy: -631.091 where: short stacking energy: -250.880 Base-Backbone interact. energy: -0.448 local terms energy: -266.763955 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -76.004 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -842.034212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.034212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.148152 (E_RNA) where: Base-Base interactions energy: -581.577 where: short stacking energy: -254.970 Base-Backbone interact. energy: -1.804 local terms energy: -264.767125 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -70.552 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -758.669682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.669682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.859929 (E_RNA) where: Base-Base interactions energy: -520.313 where: short stacking energy: -216.754 Base-Backbone interact. energy: -0.547 local terms energy: -242.000212 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -54.059 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -724.915493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.915493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.475200 (E_RNA) where: Base-Base interactions energy: -505.769 where: short stacking energy: -208.049 Base-Backbone interact. energy: -1.660 local terms energy: -221.046377 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1096.729702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.729702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.344825 (E_RNA) where: Base-Base interactions energy: -780.454 where: short stacking energy: -325.592 Base-Backbone interact. energy: -0.318 local terms energy: -317.573030 where: bonds (distance) C4'-P energy: -59.248 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -62.825 flat angles P-C4'-P energy: -49.208 tors. eta vs tors. theta energy: -98.681 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1045.685866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.685866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.599677 (E_RNA) where: Base-Base interactions energy: -740.855 where: short stacking energy: -323.639 Base-Backbone interact. energy: 0.763 local terms energy: -306.508194 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -62.584 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -99.110 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1011.811530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.811530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.325314 (E_RNA) where: Base-Base interactions energy: -712.875 where: short stacking energy: -290.115 Base-Backbone interact. energy: 0.766 local terms energy: -300.216349 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -59.119 flat angles C4'-P-C4' energy: -64.575 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -84.316 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1004.855549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.855549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.138791 (E_RNA) where: Base-Base interactions energy: -712.439 where: short stacking energy: -288.564 Base-Backbone interact. energy: -0.687 local terms energy: -292.013079 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -82.102 Dist. restrs. and SS energy: 0.283 (S_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: 141 Temperature: 1.100000 Total energy: -965.306097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.306097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.167171 (E_RNA) where: Base-Base interactions energy: -700.075 where: short stacking energy: -284.214 Base-Backbone interact. energy: 5.332 local terms energy: -271.424480 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -60.456 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -84.056 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -971.615170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.615170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.396994 (E_RNA) where: Base-Base interactions energy: -696.510 where: short stacking energy: -279.628 Base-Backbone interact. energy: 2.201 local terms energy: -278.087612 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -81.794 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -881.116760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.116760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.828193 (E_RNA) where: Base-Base interactions energy: -630.220 where: short stacking energy: -240.556 Base-Backbone interact. energy: 1.031 local terms energy: -253.639412 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -64.000 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -60.894 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -861.194091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.194091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.359759 (E_RNA) where: Base-Base interactions energy: -626.620 where: short stacking energy: -259.049 Base-Backbone interact. energy: -0.259 local terms energy: -235.480313 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -76.466 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -792.904449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.904449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.252835 (E_RNA) where: Base-Base interactions energy: -549.478 where: short stacking energy: -232.406 Base-Backbone interact. energy: 0.696 local terms energy: -246.471328 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -68.285 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -708.347274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.347274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.724300 (E_RNA) where: Base-Base interactions energy: -507.352 where: short stacking energy: -216.022 Base-Backbone interact. energy: 0.393 local terms energy: -202.765170 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1086.795135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.795135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.568737 (E_RNA) where: Base-Base interactions energy: -760.485 where: short stacking energy: -330.054 Base-Backbone interact. energy: -0.182 local terms energy: -326.901222 where: bonds (distance) C4'-P energy: -59.026 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -65.911 flat angles P-C4'-P energy: -51.357 tors. eta vs tors. theta energy: -100.420 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1064.939827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.939827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.238810 (E_RNA) where: Base-Base interactions energy: -751.143 where: short stacking energy: -333.478 Base-Backbone interact. energy: -0.286 local terms energy: -313.809936 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -67.563 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -95.663 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1030.497746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.497746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.004740 (E_RNA) where: Base-Base interactions energy: -736.045 where: short stacking energy: -300.256 Base-Backbone interact. energy: -1.161 local terms energy: -293.799462 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -92.264 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -970.582125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.582125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.163888 (E_RNA) where: Base-Base interactions energy: -682.781 where: short stacking energy: -290.893 Base-Backbone interact. energy: -0.674 local terms energy: -287.709435 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -54.671 flat angles P-C4'-P energy: -45.159 tors. eta vs tors. theta energy: -89.277 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -970.116413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.116413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.841344 (E_RNA) where: Base-Base interactions energy: -686.114 where: short stacking energy: -272.317 Base-Backbone interact. energy: 2.044 local terms energy: -286.771332 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -62.489 flat angles P-C4'-P energy: -44.628 tors. eta vs tors. theta energy: -86.122 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -969.084970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.084970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.038367 (E_RNA) where: Base-Base interactions energy: -692.397 where: short stacking energy: -295.897 Base-Backbone interact. energy: 0.478 local terms energy: -278.119889 where: bonds (distance) C4'-P energy: -51.382 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -63.483 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -82.818 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -895.830576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.830576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.903012 (E_RNA) where: Base-Base interactions energy: -644.301 where: short stacking energy: -261.721 Base-Backbone interact. energy: -0.696 local terms energy: -253.906394 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -72.482 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -875.694232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.694232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.342630 (E_RNA) where: Base-Base interactions energy: -618.032 where: short stacking energy: -261.932 Base-Backbone interact. energy: -0.791 local terms energy: -257.519479 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -79.961 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -744.638765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.638765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.787235 (E_RNA) where: Base-Base interactions energy: -551.215 where: short stacking energy: -225.632 Base-Backbone interact. energy: -0.839 local terms energy: -195.732560 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -717.015776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.015776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.272316 (E_RNA) where: Base-Base interactions energy: -501.837 where: short stacking energy: -207.020 Base-Backbone interact. energy: 1.500 local terms energy: -219.935222 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. 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: -1079.939590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.939590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.495033 (E_RNA) where: Base-Base interactions energy: -754.858 where: short stacking energy: -321.163 Base-Backbone interact. energy: -1.060 local terms energy: -324.577368 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -60.881 flat angles C4'-P-C4' energy: -62.244 flat angles P-C4'-P energy: -53.566 tors. eta vs tors. theta energy: -97.873 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1061.413327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.413327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.671129 (E_RNA) where: Base-Base interactions energy: -738.551 where: short stacking energy: -316.632 Base-Backbone interact. energy: 0.176 local terms energy: -323.296332 where: bonds (distance) C4'-P energy: -55.453 bonds (distance) P-C4' energy: -64.198 flat angles C4'-P-C4' energy: -66.022 flat angles P-C4'-P energy: -44.339 tors. eta vs tors. theta energy: -93.284 Dist. restrs. and SS energy: 0.258 (S_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: 143 Temperature: 1.000000 Total energy: -1030.986270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.986270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.576801 (E_RNA) where: Base-Base interactions energy: -724.198 where: short stacking energy: -312.784 Base-Backbone interact. energy: -0.755 local terms energy: -306.624115 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -56.157 flat angles C4'-P-C4' energy: -64.122 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -95.643 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -977.531499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.531499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.563749 (E_RNA) where: Base-Base interactions energy: -694.420 where: short stacking energy: -277.465 Base-Backbone interact. energy: -0.404 local terms energy: -283.739392 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -60.916 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -82.870 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -976.853108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.853108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.022647 (E_RNA) where: Base-Base interactions energy: -691.643 where: short stacking energy: -282.948 Base-Backbone interact. energy: -1.292 local terms energy: -284.087696 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -46.763 tors. eta vs tors. theta energy: -86.159 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -935.965005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.965005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.888382 (E_RNA) where: Base-Base interactions energy: -683.470 where: short stacking energy: -271.797 Base-Backbone interact. energy: -0.185 local terms energy: -253.233090 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -81.573 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -900.210173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.210173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.404998 (E_RNA) where: Base-Base interactions energy: -661.382 where: short stacking energy: -258.875 Base-Backbone interact. energy: 0.772 local terms energy: -239.794827 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -73.054 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -896.230181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.230181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.667231 (E_RNA) where: Base-Base interactions energy: -643.732 where: short stacking energy: -259.320 Base-Backbone interact. energy: -0.721 local terms energy: -252.213947 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -73.451 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -782.892995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.892995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.802094 (E_RNA) where: Base-Base interactions energy: -566.488 where: short stacking energy: -227.905 Base-Backbone interact. energy: 0.188 local terms energy: -217.501671 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -55.015 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -752.683215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.683215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.742670 (E_RNA) where: Base-Base interactions energy: -561.755 where: short stacking energy: -205.673 Base-Backbone interact. energy: 4.899 local terms energy: -196.885914 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1077.536751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.536751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.615155 (E_RNA) where: Base-Base interactions energy: -755.185 where: short stacking energy: -326.301 Base-Backbone interact. energy: -0.596 local terms energy: -321.833509 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -65.391 flat angles C4'-P-C4' energy: -64.335 flat angles P-C4'-P energy: -45.403 tors. eta vs tors. theta energy: -100.174 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1056.599164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.599164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.326290 (E_RNA) where: Base-Base interactions energy: -756.844 where: short stacking energy: -311.858 Base-Backbone interact. energy: 0.089 local terms energy: -300.571801 where: bonds (distance) C4'-P energy: -53.684 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -65.452 flat angles P-C4'-P energy: -46.428 tors. eta vs tors. theta energy: -85.058 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1048.066635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.066635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.648996 (E_RNA) where: Base-Base interactions energy: -735.372 where: short stacking energy: -312.097 Base-Backbone interact. energy: -1.565 local terms energy: -311.711627 where: bonds (distance) C4'-P energy: -56.354 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -60.330 flat angles P-C4'-P energy: -49.450 tors. eta vs tors. theta energy: -90.396 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -978.831115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.831115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.406917 (E_RNA) where: Base-Base interactions energy: -697.671 where: short stacking energy: -286.980 Base-Backbone interact. energy: -1.406 local terms energy: -280.329980 where: bonds (distance) C4'-P energy: -53.776 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -57.901 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -75.385 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -982.964159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.964159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.586521 (E_RNA) where: Base-Base interactions energy: -687.094 where: short stacking energy: -294.965 Base-Backbone interact. energy: -0.758 local terms energy: -295.734621 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -58.116 flat angles P-C4'-P energy: -44.193 tors. eta vs tors. theta energy: -89.182 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -953.475722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.475722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.163688 (E_RNA) where: Base-Base interactions energy: -666.955 where: short stacking energy: -282.113 Base-Backbone interact. energy: -0.353 local terms energy: -286.855488 where: bonds (distance) C4'-P energy: -58.513 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -63.616 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -79.100 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -910.542368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.542368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.196211 (E_RNA) where: Base-Base interactions energy: -640.239 where: short stacking energy: -269.483 Base-Backbone interact. energy: 0.219 local terms energy: -273.176081 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -59.165 flat angles C4'-P-C4' energy: -67.949 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -69.549 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -912.191754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.191754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.930058 (E_RNA) where: Base-Base interactions energy: -671.173 where: short stacking energy: -272.625 Base-Backbone interact. energy: -0.734 local terms energy: -242.022433 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -75.115 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -748.623617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.623617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.340629 (E_RNA) where: Base-Base interactions energy: -525.928 where: short stacking energy: -213.264 Base-Backbone interact. energy: -1.440 local terms energy: -222.972798 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -55.841 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -749.229719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.229719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.440291 (E_RNA) where: Base-Base interactions energy: -527.962 where: short stacking energy: -216.892 Base-Backbone interact. energy: 1.182 local terms energy: -224.661080 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -58.068 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -60.515 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1067.048089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.048089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.842377 (E_RNA) where: Base-Base interactions energy: -741.664 where: short stacking energy: -321.906 Base-Backbone interact. energy: 0.332 local terms energy: -326.509574 where: bonds (distance) C4'-P energy: -61.582 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -67.231 flat angles P-C4'-P energy: -47.113 tors. eta vs tors. theta energy: -95.419 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1056.481538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.481538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.510355 (E_RNA) where: Base-Base interactions energy: -761.977 where: short stacking energy: -307.676 Base-Backbone interact. energy: -1.260 local terms energy: -294.273751 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -47.955 tors. eta vs tors. theta energy: -89.089 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1034.841998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.841998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.100539 (E_RNA) where: Base-Base interactions energy: -736.014 where: short stacking energy: -299.833 Base-Backbone interact. energy: -0.750 local terms energy: -298.337093 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -59.860 flat angles C4'-P-C4' energy: -62.748 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -88.794 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1007.927444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.927444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.339975 (E_RNA) where: Base-Base interactions energy: -722.427 where: short stacking energy: -297.293 Base-Backbone interact. energy: -0.476 local terms energy: -285.437139 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -58.408 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -94.663 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -948.773854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.773854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.680309 (E_RNA) where: Base-Base interactions energy: -685.442 where: short stacking energy: -272.001 Base-Backbone interact. energy: 0.429 local terms energy: -264.666794 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -55.995 flat angles P-C4'-P energy: -43.260 tors. eta vs tors. theta energy: -72.358 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -916.679399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.679399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.424929 (E_RNA) where: Base-Base interactions energy: -650.270 where: short stacking energy: -267.720 Base-Backbone interact. energy: -2.157 local terms energy: -266.997648 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -53.385 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -79.014 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -948.943782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.943782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.984055 (E_RNA) where: Base-Base interactions energy: -657.425 where: short stacking energy: -283.193 Base-Backbone interact. energy: 1.623 local terms energy: -294.181714 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -61.628 flat angles C4'-P-C4' energy: -64.465 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -85.098 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -903.690846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.690846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.038811 (E_RNA) where: Base-Base interactions energy: -645.687 where: short stacking energy: -245.266 Base-Backbone interact. energy: -1.201 local terms energy: -257.151097 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -67.185 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -730.797707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.797707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.226862 (E_RNA) where: Base-Base interactions energy: -493.635 where: short stacking energy: -210.772 Base-Backbone interact. energy: -0.795 local terms energy: -238.797416 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -744.878056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.878056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.210909 (E_RNA) where: Base-Base interactions energy: -520.500 where: short stacking energy: -211.472 Base-Backbone interact. energy: 0.043 local terms energy: -227.754324 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -62.008 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1088.507942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.507942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.165288 (E_RNA) where: Base-Base interactions energy: -770.342 where: short stacking energy: -329.074 Base-Backbone interact. energy: -0.599 local terms energy: -318.224850 where: bonds (distance) C4'-P energy: -67.336 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -61.624 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -98.561 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1055.418068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.418068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.634076 (E_RNA) where: Base-Base interactions energy: -761.157 where: short stacking energy: -311.196 Base-Backbone interact. energy: -0.720 local terms energy: -293.757460 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -62.282 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -87.437 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1029.962836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.962836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.593754 (E_RNA) where: Base-Base interactions energy: -732.310 where: short stacking energy: -292.693 Base-Backbone interact. energy: -0.464 local terms energy: -297.819625 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -66.142 flat angles P-C4'-P energy: -43.751 tors. eta vs tors. theta energy: -91.077 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1023.842611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.842611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.563220 (E_RNA) where: Base-Base interactions energy: -736.272 where: short stacking energy: -296.945 Base-Backbone interact. energy: -0.083 local terms energy: -288.207785 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -59.949 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -94.230 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -939.206026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.206026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.366045 (E_RNA) where: Base-Base interactions energy: -673.712 where: short stacking energy: -272.912 Base-Backbone interact. energy: -0.465 local terms energy: -266.188333 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -76.145 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -917.487237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.487237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.865585 (E_RNA) where: Base-Base interactions energy: -645.636 where: short stacking energy: -251.750 Base-Backbone interact. energy: -1.785 local terms energy: -270.445447 where: bonds (distance) C4'-P energy: -56.593 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -67.743 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -939.447379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.447379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.785907 (E_RNA) where: Base-Base interactions energy: -677.704 where: short stacking energy: -275.265 Base-Backbone interact. energy: -0.649 local terms energy: -261.433217 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -57.061 flat angles C4'-P-C4' energy: -61.667 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -69.705 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -907.336958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.336958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.741171 (E_RNA) where: Base-Base interactions energy: -647.686 where: short stacking energy: -253.275 Base-Backbone interact. energy: 0.569 local terms energy: -260.623889 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -72.640 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -758.987209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.987209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.250656 (E_RNA) where: Base-Base interactions energy: -530.760 where: short stacking energy: -221.268 Base-Backbone interact. energy: -0.424 local terms energy: -230.066886 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -62.330 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -724.603063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.603063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.814181 (E_RNA) where: Base-Base interactions energy: -514.065 where: short stacking energy: -181.695 Base-Backbone interact. energy: -1.266 local terms energy: -212.482967 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1088.931589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.931589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.100600 (E_RNA) where: Base-Base interactions energy: -768.371 where: short stacking energy: -324.970 Base-Backbone interact. energy: -0.099 local terms energy: -320.630795 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -70.465 flat angles P-C4'-P energy: -47.622 tors. eta vs tors. theta energy: -101.371 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1062.298009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.298009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.696360 (E_RNA) where: Base-Base interactions energy: -739.360 where: short stacking energy: -311.198 Base-Backbone interact. energy: -0.294 local terms energy: -323.043055 where: bonds (distance) C4'-P energy: -67.822 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -47.801 tors. eta vs tors. theta energy: -91.793 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1008.966934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.966934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.498842 (E_RNA) where: Base-Base interactions energy: -704.801 where: short stacking energy: -291.542 Base-Backbone interact. energy: -1.269 local terms energy: -303.428834 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -56.846 flat angles C4'-P-C4' energy: -68.398 flat angles P-C4'-P energy: -41.255 tors. eta vs tors. theta energy: -88.959 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1027.341743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.341743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.143550 (E_RNA) where: Base-Base interactions energy: -742.578 where: short stacking energy: -307.488 Base-Backbone interact. energy: -1.296 local terms energy: -284.269789 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -58.854 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -91.443 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -938.725881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.725881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.816767 (E_RNA) where: Base-Base interactions energy: -662.519 where: short stacking energy: -259.861 Base-Backbone interact. energy: 3.202 local terms energy: -280.499790 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -59.821 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -82.461 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -958.942939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.942939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.428533 (E_RNA) where: Base-Base interactions energy: -682.469 where: short stacking energy: -289.239 Base-Backbone interact. energy: -0.061 local terms energy: -276.898090 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -82.565 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -888.092182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.092182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.769316 (E_RNA) where: Base-Base interactions energy: -666.387 where: short stacking energy: -268.867 Base-Backbone interact. energy: 0.921 local terms energy: -224.304025 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -68.718 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -906.145198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.145198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.129139 (E_RNA) where: Base-Base interactions energy: -642.883 where: short stacking energy: -276.010 Base-Backbone interact. energy: 0.836 local terms energy: -265.082345 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -77.267 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -766.062530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.062530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.068285 (E_RNA) where: Base-Base interactions energy: -527.425 where: short stacking energy: -214.830 Base-Backbone interact. energy: 0.833 local terms energy: -240.476621 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -56.981 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -726.910462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.910462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.649800 (E_RNA) where: Base-Base interactions energy: -518.197 where: short stacking energy: -192.881 Base-Backbone interact. energy: -0.072 local terms energy: -211.381376 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -56.337 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1081.826212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.826212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.033050 (E_RNA) where: Base-Base interactions energy: -765.051 where: short stacking energy: -319.745 Base-Backbone interact. energy: -1.753 local terms energy: -315.228881 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -65.195 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -92.898 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1046.284101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.284101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.465531 (E_RNA) where: Base-Base interactions energy: -746.527 where: short stacking energy: -306.357 Base-Backbone interact. energy: -0.116 local terms energy: -299.822244 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -62.803 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -92.362 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1074.805203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.805203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.317457 (E_RNA) where: Base-Base interactions energy: -772.032 where: short stacking energy: -304.910 Base-Backbone interact. energy: -0.971 local terms energy: -304.314348 where: bonds (distance) C4'-P energy: -57.158 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -91.653 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -989.787491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.787491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.395238 (E_RNA) where: Base-Base interactions energy: -690.465 where: short stacking energy: -284.530 Base-Backbone interact. energy: -0.173 local terms energy: -300.756818 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -62.853 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -86.014 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -952.079428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.079428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.559926 (E_RNA) where: Base-Base interactions energy: -672.049 where: short stacking energy: -267.197 Base-Backbone interact. energy: -0.484 local terms energy: -280.026926 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -76.834 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -902.360661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.360661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.664581 (E_RNA) where: Base-Base interactions energy: -626.012 where: short stacking energy: -255.155 Base-Backbone interact. energy: -0.765 local terms energy: -275.888257 where: bonds (distance) C4'-P energy: -60.340 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -70.651 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -898.501556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.501556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.410345 (E_RNA) where: Base-Base interactions energy: -619.493 where: short stacking energy: -248.599 Base-Backbone interact. energy: -0.069 local terms energy: -280.848425 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -60.722 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -80.423 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -899.177630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.177630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.913174 (E_RNA) where: Base-Base interactions energy: -626.405 where: short stacking energy: -246.120 Base-Backbone interact. energy: -1.397 local terms energy: -272.111305 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -60.404 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -72.356 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -768.349040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.349040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.181812 (E_RNA) where: Base-Base interactions energy: -531.171 where: short stacking energy: -221.752 Base-Backbone interact. energy: -1.337 local terms energy: -236.673786 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -776.219544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.219544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.482040 (E_RNA) where: Base-Base interactions energy: -574.608 where: short stacking energy: -212.576 Base-Backbone interact. energy: 0.309 local terms energy: -211.183404 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -53.594 Dist. restrs. and SS energy: 9.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1083.965872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.965872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.367206 (E_RNA) where: Base-Base interactions energy: -749.165 where: short stacking energy: -319.194 Base-Backbone interact. energy: -0.987 local terms energy: -334.214860 where: bonds (distance) C4'-P energy: -64.928 bonds (distance) P-C4' energy: -61.507 flat angles C4'-P-C4' energy: -62.359 flat angles P-C4'-P energy: -47.381 tors. eta vs tors. theta energy: -98.039 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1073.306071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.306071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.487921 (E_RNA) where: Base-Base interactions energy: -765.218 where: short stacking energy: -307.383 Base-Backbone interact. energy: -0.907 local terms energy: -308.363522 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -63.574 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -95.207 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1026.478206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.478206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.710266 (E_RNA) where: Base-Base interactions energy: -723.832 where: short stacking energy: -304.806 Base-Backbone interact. energy: -0.243 local terms energy: -302.636059 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -69.473 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -91.259 Dist. restrs. and SS energy: 0.232 (S_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: 149 Temperature: 1.050000 Total energy: -993.665391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.665391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.068066 (E_RNA) where: Base-Base interactions energy: -713.983 where: short stacking energy: -297.121 Base-Backbone interact. energy: -0.455 local terms energy: -279.629924 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -79.065 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -991.598971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.598971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.243985 (E_RNA) where: Base-Base interactions energy: -683.988 where: short stacking energy: -293.363 Base-Backbone interact. energy: 0.647 local terms energy: -308.902569 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -61.335 flat angles P-C4'-P energy: -49.346 tors. eta vs tors. theta energy: -91.463 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -932.724616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.724616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.365882 (E_RNA) where: Base-Base interactions energy: -665.114 where: short stacking energy: -265.109 Base-Backbone interact. energy: -0.284 local terms energy: -267.967898 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -68.098 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -894.293143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.293143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.861542 (E_RNA) where: Base-Base interactions energy: -627.776 where: short stacking energy: -256.673 Base-Backbone interact. energy: 4.206 local terms energy: -271.291635 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -62.376 flat angles P-C4'-P energy: -43.225 tors. eta vs tors. theta energy: -73.591 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -895.754553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.754553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.084658 (E_RNA) where: Base-Base interactions energy: -632.693 where: short stacking energy: -253.745 Base-Backbone interact. energy: 1.361 local terms energy: -265.752297 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -42.969 tors. eta vs tors. theta energy: -74.752 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -749.247119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.247119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.034903 (E_RNA) where: Base-Base interactions energy: -529.690 where: short stacking energy: -206.504 Base-Backbone interact. energy: -0.020 local terms energy: -221.324693 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -748.811542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.811542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.351451 (E_RNA) where: Base-Base interactions energy: -528.040 where: short stacking energy: -216.100 Base-Backbone interact. energy: -0.870 local terms energy: -223.441206 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -65.225 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1085.200480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.200480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.011489 (E_RNA) where: Base-Base interactions energy: -772.698 where: short stacking energy: -311.581 Base-Backbone interact. energy: -1.586 local terms energy: -311.726686 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -61.008 flat angles C4'-P-C4' energy: -65.594 flat angles P-C4'-P energy: -43.475 tors. eta vs tors. theta energy: -89.207 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1078.530393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.530393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.692599 (E_RNA) where: Base-Base interactions energy: -767.327 where: short stacking energy: -318.814 Base-Backbone interact. energy: -0.310 local terms energy: -311.055300 where: bonds (distance) C4'-P energy: -58.182 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -64.185 flat angles P-C4'-P energy: -47.911 tors. eta vs tors. theta energy: -96.023 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1039.567930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.567930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.987085 (E_RNA) where: Base-Base interactions energy: -740.695 where: short stacking energy: -293.278 Base-Backbone interact. energy: 2.054 local terms energy: -301.345926 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -59.956 flat angles P-C4'-P energy: -52.067 tors. eta vs tors. theta energy: -88.219 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1001.333053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.333053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.896407 (E_RNA) where: Base-Base interactions energy: -706.667 where: short stacking energy: -285.658 Base-Backbone interact. energy: -1.738 local terms energy: -293.491715 where: bonds (distance) C4'-P energy: -55.721 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -68.121 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -76.262 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -966.262378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.262378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.465626 (E_RNA) where: Base-Base interactions energy: -675.622 where: short stacking energy: -292.516 Base-Backbone interact. energy: -1.884 local terms energy: -288.959429 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -63.507 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -92.573 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -950.166325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.166325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.858083 (E_RNA) where: Base-Base interactions energy: -678.129 where: short stacking energy: -286.996 Base-Backbone interact. energy: -0.837 local terms energy: -271.891894 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -45.709 tors. eta vs tors. theta energy: -80.854 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -935.575066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.575066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.767061 (E_RNA) where: Base-Base interactions energy: -669.441 where: short stacking energy: -272.236 Base-Backbone interact. energy: -0.288 local terms energy: -266.038829 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -76.821 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -873.137206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.137206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.839816 (E_RNA) where: Base-Base interactions energy: -620.931 where: short stacking energy: -251.967 Base-Backbone interact. energy: 0.766 local terms energy: -253.674648 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -67.350 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -771.599047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.599047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.897364 (E_RNA) where: Base-Base interactions energy: -551.803 where: short stacking energy: -226.915 Base-Backbone interact. energy: -0.942 local terms energy: -230.152724 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -50.419 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -60.343 Dist. restrs. and SS energy: 11.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -745.638693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.638693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.623695 (E_RNA) where: Base-Base interactions energy: -526.183 where: short stacking energy: -216.553 Base-Backbone interact. energy: 2.447 local terms energy: -226.888050 where: bonds (distance) C4'-P energy: -53.003 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1085.794641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.794641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.710869 (E_RNA) where: Base-Base interactions energy: -774.746 where: short stacking energy: -320.319 Base-Backbone interact. energy: -0.752 local terms energy: -311.213130 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -58.950 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -47.886 tors. eta vs tors. theta energy: -92.107 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1055.410120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.410120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.113294 (E_RNA) where: Base-Base interactions energy: -739.000 where: short stacking energy: -311.646 Base-Backbone interact. energy: -0.771 local terms energy: -316.342372 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -65.094 flat angles P-C4'-P energy: -49.216 tors. eta vs tors. theta energy: -99.416 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1032.767882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.767882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.351474 (E_RNA) where: Base-Base interactions energy: -733.991 where: short stacking energy: -290.045 Base-Backbone interact. energy: -0.719 local terms energy: -298.641009 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -63.341 flat angles P-C4'-P energy: -44.107 tors. eta vs tors. theta energy: -86.436 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1014.983110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.983110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.676855 (E_RNA) where: Base-Base interactions energy: -713.114 where: short stacking energy: -303.064 Base-Backbone interact. energy: -0.929 local terms energy: -301.634001 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -61.838 flat angles P-C4'-P energy: -53.154 tors. eta vs tors. theta energy: -92.251 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -978.220612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.220612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.142448 (E_RNA) where: Base-Base interactions energy: -690.378 where: short stacking energy: -296.307 Base-Backbone interact. energy: -2.236 local terms energy: -288.528245 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -69.327 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -81.159 Dist. restrs. and SS energy: 2.922 (S_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: -928.980720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.980720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.352673 (E_RNA) where: Base-Base interactions energy: -666.095 where: short stacking energy: -270.950 Base-Backbone interact. energy: -0.383 local terms energy: -262.875419 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -43.318 tors. eta vs tors. theta energy: -72.099 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -933.551992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.551992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.124070 (E_RNA) where: Base-Base interactions energy: -667.494 where: short stacking energy: -285.797 Base-Backbone interact. energy: -0.661 local terms energy: -265.969143 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -87.312 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -841.798930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.798930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.254626 (E_RNA) where: Base-Base interactions energy: -621.997 where: short stacking energy: -264.230 Base-Backbone interact. energy: 0.795 local terms energy: -225.052208 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -74.499 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -796.654874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.654874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.808704 (E_RNA) where: Base-Base interactions energy: -554.793 where: short stacking energy: -220.073 Base-Backbone interact. energy: 1.023 local terms energy: -246.038842 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -62.082 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -702.532538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.532538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.531450 (E_RNA) where: Base-Base interactions energy: -482.629 where: short stacking energy: -181.217 Base-Backbone interact. energy: 4.168 local terms energy: -230.070863 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1086.213959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.213959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.113583 (E_RNA) where: Base-Base interactions energy: -757.333 where: short stacking energy: -319.639 Base-Backbone interact. energy: -0.356 local terms energy: -329.424208 where: bonds (distance) C4'-P energy: -61.671 bonds (distance) P-C4' energy: -60.844 flat angles C4'-P-C4' energy: -62.926 flat angles P-C4'-P energy: -47.479 tors. eta vs tors. theta energy: -96.504 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1059.498817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.498817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.323339 (E_RNA) where: Base-Base interactions energy: -753.217 where: short stacking energy: -309.379 Base-Backbone interact. energy: 0.164 local terms energy: -307.270696 where: bonds (distance) C4'-P energy: -61.246 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -63.896 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -98.883 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1036.157623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.157623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.699330 (E_RNA) where: Base-Base interactions energy: -738.540 where: short stacking energy: -301.767 Base-Backbone interact. energy: -0.620 local terms energy: -297.538924 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -66.850 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -90.549 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1008.896469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.896469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.934735 (E_RNA) where: Base-Base interactions energy: -710.294 where: short stacking energy: -283.022 Base-Backbone interact. energy: 1.392 local terms energy: -301.032820 where: bonds (distance) C4'-P energy: -57.688 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -63.714 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -90.579 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -981.284644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.284644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.566448 (E_RNA) where: Base-Base interactions energy: -694.050 where: short stacking energy: -301.152 Base-Backbone interact. energy: -0.140 local terms energy: -288.375880 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -61.714 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -78.809 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -934.168342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.168342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.525473 (E_RNA) where: Base-Base interactions energy: -654.326 where: short stacking energy: -269.019 Base-Backbone interact. energy: -0.514 local terms energy: -281.685561 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -49.249 tors. eta vs tors. theta energy: -80.089 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -903.058591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.058591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.505952 (E_RNA) where: Base-Base interactions energy: -636.619 where: short stacking energy: -261.106 Base-Backbone interact. energy: -0.486 local terms energy: -267.401247 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -59.945 flat angles C4'-P-C4' energy: -57.515 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -71.178 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -839.836049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.836049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.818017 (E_RNA) where: Base-Base interactions energy: -585.542 where: short stacking energy: -249.831 Base-Backbone interact. energy: 1.307 local terms energy: -258.582241 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -71.352 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -819.197797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.197797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.957013 (E_RNA) where: Base-Base interactions energy: -572.710 where: short stacking energy: -237.736 Base-Backbone interact. energy: 1.607 local terms energy: -252.853466 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -72.000 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -729.705579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.705579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.628882 (E_RNA) where: Base-Base interactions energy: -506.442 where: short stacking energy: -208.384 Base-Backbone interact. energy: 1.529 local terms energy: -227.716570 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 2.923 (S_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: 153 Temperature: 0.900000 Total energy: -1075.585145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.585145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.964967 (E_RNA) where: Base-Base interactions energy: -760.652 where: short stacking energy: -311.851 Base-Backbone interact. energy: 0.324 local terms energy: -315.636704 where: bonds (distance) C4'-P energy: -58.206 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -99.225 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1070.547134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.547134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.647349 (E_RNA) where: Base-Base interactions energy: -757.387 where: short stacking energy: -305.367 Base-Backbone interact. energy: -2.820 local terms energy: -312.439939 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -64.506 flat angles P-C4'-P energy: -48.516 tors. eta vs tors. theta energy: -93.981 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1034.117164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.117164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.036645 (E_RNA) where: Base-Base interactions energy: -746.327 where: short stacking energy: -318.647 Base-Backbone interact. energy: -1.329 local terms energy: -287.380398 where: bonds (distance) C4'-P energy: -57.232 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -86.085 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1013.990892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.990892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.557880 (E_RNA) where: Base-Base interactions energy: -703.561 where: short stacking energy: -289.457 Base-Backbone interact. energy: -0.206 local terms energy: -311.790921 where: bonds (distance) C4'-P energy: -59.730 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -60.346 flat angles P-C4'-P energy: -48.887 tors. eta vs tors. theta energy: -91.626 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -983.205375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.205375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.812017 (E_RNA) where: Base-Base interactions energy: -693.867 where: short stacking energy: -298.727 Base-Backbone interact. energy: -0.749 local terms energy: -291.196394 where: bonds (distance) C4'-P energy: -55.748 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -84.413 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -947.672757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.672757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.214531 (E_RNA) where: Base-Base interactions energy: -672.893 where: short stacking energy: -266.600 Base-Backbone interact. energy: -0.270 local terms energy: -275.051444 where: bonds (distance) C4'-P energy: -56.545 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -62.470 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -76.707 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -891.429092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.429092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.005916 (E_RNA) where: Base-Base interactions energy: -630.113 where: short stacking energy: -256.003 Base-Backbone interact. energy: -0.387 local terms energy: -261.506241 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -43.297 tors. eta vs tors. theta energy: -77.992 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -855.223596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.223596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.741690 (E_RNA) where: Base-Base interactions energy: -588.378 where: short stacking energy: -237.652 Base-Backbone interact. energy: -0.127 local terms energy: -271.237217 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -71.860 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -818.483444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.483444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.660888 (E_RNA) where: Base-Base interactions energy: -578.644 where: short stacking energy: -230.988 Base-Backbone interact. energy: 0.210 local terms energy: -245.227390 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -66.046 Dist. restrs. and SS energy: 5.177 (S_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: 153 Temperature: 1.350000 Total energy: -680.390260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.390260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.759118 (E_RNA) where: Base-Base interactions energy: -467.227 where: short stacking energy: -186.554 Base-Backbone interact. energy: -0.294 local terms energy: -221.237317 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -53.507 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 8.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1090.336544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.336544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.690722 (E_RNA) where: Base-Base interactions energy: -771.818 where: short stacking energy: -317.990 Base-Backbone interact. energy: -1.255 local terms energy: -318.617777 where: bonds (distance) C4'-P energy: -53.599 bonds (distance) P-C4' energy: -62.212 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -45.590 tors. eta vs tors. theta energy: -95.766 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1061.996988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.996988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.181726 (E_RNA) where: Base-Base interactions energy: -766.676 where: short stacking energy: -314.970 Base-Backbone interact. energy: 1.570 local terms energy: -297.075584 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -48.818 tors. eta vs tors. theta energy: -95.743 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1039.490268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.490268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.532075 (E_RNA) where: Base-Base interactions energy: -735.612 where: short stacking energy: -298.061 Base-Backbone interact. energy: -0.539 local terms energy: -304.380999 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -60.605 flat angles P-C4'-P energy: -42.266 tors. eta vs tors. theta energy: -97.197 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1005.569247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.569247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.392670 (E_RNA) where: Base-Base interactions energy: -703.501 where: short stacking energy: -293.147 Base-Backbone interact. energy: -3.169 local terms energy: -299.722924 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -69.576 flat angles P-C4'-P energy: -44.608 tors. eta vs tors. theta energy: -80.786 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -983.399367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.399367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.701417 (E_RNA) where: Base-Base interactions energy: -694.175 where: short stacking energy: -289.909 Base-Backbone interact. energy: -2.268 local terms energy: -288.258868 where: bonds (distance) C4'-P energy: -61.055 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -89.039 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -968.912654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.912654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.375118 (E_RNA) where: Base-Base interactions energy: -676.175 where: short stacking energy: -276.620 Base-Backbone interact. energy: -0.535 local terms energy: -292.665223 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -63.201 flat angles P-C4'-P energy: -42.452 tors. eta vs tors. theta energy: -78.115 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -864.374861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.374861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.022269 (E_RNA) where: Base-Base interactions energy: -620.569 where: short stacking energy: -260.397 Base-Backbone interact. energy: -0.091 local terms energy: -246.362416 where: bonds (distance) C4'-P energy: -55.566 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -69.327 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -887.777230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.777230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.865834 (E_RNA) where: Base-Base interactions energy: -643.060 where: short stacking energy: -263.266 Base-Backbone interact. energy: -1.300 local terms energy: -244.505960 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -73.169 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -838.022046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.022046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.630624 (E_RNA) where: Base-Base interactions energy: -590.913 where: short stacking energy: -225.812 Base-Backbone interact. energy: -0.490 local terms energy: -248.227900 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -61.530 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -66.026 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -693.413676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.413676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.835410 (E_RNA) where: Base-Base interactions energy: -459.714 where: short stacking energy: -192.894 Base-Backbone interact. energy: -1.292 local terms energy: -235.829409 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -62.691 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1094.818126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.818126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.281921 (E_RNA) where: Base-Base interactions energy: -783.617 where: short stacking energy: -314.433 Base-Backbone interact. energy: -2.636 local terms energy: -309.028756 where: bonds (distance) C4'-P energy: -53.895 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -62.280 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -95.123 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1066.794563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.794563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.996870 (E_RNA) where: Base-Base interactions energy: -754.494 where: short stacking energy: -315.014 Base-Backbone interact. energy: -0.718 local terms energy: -311.784928 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -58.120 flat angles C4'-P-C4' energy: -65.032 flat angles P-C4'-P energy: -44.959 tors. eta vs tors. theta energy: -96.675 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1039.387269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.387269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.989410 (E_RNA) where: Base-Base interactions energy: -740.277 where: short stacking energy: -313.545 Base-Backbone interact. energy: -0.176 local terms energy: -300.536823 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -48.095 tors. eta vs tors. theta energy: -92.700 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1026.414366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.414366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.379690 (E_RNA) where: Base-Base interactions energy: -722.952 where: short stacking energy: -297.658 Base-Backbone interact. energy: 1.399 local terms energy: -307.826076 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -54.767 flat angles C4'-P-C4' energy: -67.763 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -95.374 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -996.463922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.463922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.587374 (E_RNA) where: Base-Base interactions energy: -720.718 where: short stacking energy: -286.622 Base-Backbone interact. energy: -0.989 local terms energy: -274.880178 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -83.424 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -951.317867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.317867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.848612 (E_RNA) where: Base-Base interactions energy: -675.268 where: short stacking energy: -279.338 Base-Backbone interact. energy: -0.884 local terms energy: -275.696680 where: bonds (distance) C4'-P energy: -54.914 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -82.618 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -886.212367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.212367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.777433 (E_RNA) where: Base-Base interactions energy: -628.283 where: short stacking energy: -250.041 Base-Backbone interact. energy: 0.336 local terms energy: -260.830590 where: bonds (distance) C4'-P energy: -57.051 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -68.594 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -854.576120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.576120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.041509 (E_RNA) where: Base-Base interactions energy: -609.761 where: short stacking energy: -240.270 Base-Backbone interact. energy: -1.653 local terms energy: -244.627091 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -49.729 tors. eta vs tors. theta energy: -65.728 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -862.795257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.795257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.251198 (E_RNA) where: Base-Base interactions energy: -628.260 where: short stacking energy: -248.038 Base-Backbone interact. energy: -0.480 local terms energy: -234.510818 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -59.045 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -704.886828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.886828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.391803 (E_RNA) where: Base-Base interactions energy: -516.977 where: short stacking energy: -209.032 Base-Backbone interact. energy: -1.038 local terms energy: -191.376308 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1087.240823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.240823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.013807 (E_RNA) where: Base-Base interactions energy: -765.935 where: short stacking energy: -328.521 Base-Backbone interact. energy: -1.448 local terms energy: -321.631490 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -67.280 flat angles P-C4'-P energy: -48.475 tors. eta vs tors. theta energy: -96.105 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1067.597087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.597087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.274101 (E_RNA) where: Base-Base interactions energy: -763.820 where: short stacking energy: -320.201 Base-Backbone interact. energy: 0.945 local terms energy: -305.398830 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -61.845 flat angles C4'-P-C4' energy: -60.115 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -92.355 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1052.786358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.786358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.454136 (E_RNA) where: Base-Base interactions energy: -743.691 where: short stacking energy: -306.085 Base-Backbone interact. energy: -1.046 local terms energy: -308.717436 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -63.451 flat angles C4'-P-C4' energy: -58.111 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -91.325 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1008.785549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.785549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.162341 (E_RNA) where: Base-Base interactions energy: -719.588 where: short stacking energy: -282.623 Base-Backbone interact. energy: -0.993 local terms energy: -289.581572 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -59.716 flat angles P-C4'-P energy: -45.284 tors. eta vs tors. theta energy: -84.323 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -986.747586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.747586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.260070 (E_RNA) where: Base-Base interactions energy: -695.906 where: short stacking energy: -285.353 Base-Backbone interact. energy: 0.002 local terms energy: -291.356256 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -65.886 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -90.497 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -956.147655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.147655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.721725 (E_RNA) where: Base-Base interactions energy: -679.399 where: short stacking energy: -283.096 Base-Backbone interact. energy: 3.568 local terms energy: -280.890409 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -82.097 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -848.466522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.466522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.793295 (E_RNA) where: Base-Base interactions energy: -603.114 where: short stacking energy: -266.886 Base-Backbone interact. energy: 0.718 local terms energy: -251.397904 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -60.585 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -68.701 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -854.451208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.451208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.437078 (E_RNA) where: Base-Base interactions energy: -612.543 where: short stacking energy: -234.730 Base-Backbone interact. energy: -0.688 local terms energy: -246.206140 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -51.991 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -63.074 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -879.929911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.929911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.489522 (E_RNA) where: Base-Base interactions energy: -633.745 where: short stacking energy: -246.913 Base-Backbone interact. energy: -0.543 local terms energy: -247.201786 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -72.927 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -723.350212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.350212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.455193 (E_RNA) where: Base-Base interactions energy: -530.366 where: short stacking energy: -218.867 Base-Backbone interact. energy: 0.024 local terms energy: -196.113071 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1095.586887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.586887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.588538 (E_RNA) where: Base-Base interactions energy: -780.535 where: short stacking energy: -304.049 Base-Backbone interact. energy: -1.816 local terms energy: -314.236660 where: bonds (distance) C4'-P energy: -57.384 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -66.171 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -95.826 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1057.603768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.603768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.118112 (E_RNA) where: Base-Base interactions energy: -751.827 where: short stacking energy: -319.652 Base-Backbone interact. energy: -0.578 local terms energy: -305.713150 where: bonds (distance) C4'-P energy: -54.268 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -66.236 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -98.249 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1010.977402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.977402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.716940 (E_RNA) where: Base-Base interactions energy: -729.666 where: short stacking energy: -292.667 Base-Backbone interact. energy: 1.574 local terms energy: -283.625422 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -63.867 flat angles C4'-P-C4' energy: -64.729 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -80.633 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1008.522313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.522313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.690023 (E_RNA) where: Base-Base interactions energy: -698.555 where: short stacking energy: -282.523 Base-Backbone interact. energy: -1.510 local terms energy: -309.624775 where: bonds (distance) C4'-P energy: -56.873 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -64.391 flat angles P-C4'-P energy: -46.108 tors. eta vs tors. theta energy: -89.060 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -969.227765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.227765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.683241 (E_RNA) where: Base-Base interactions energy: -686.822 where: short stacking energy: -277.089 Base-Backbone interact. energy: -0.692 local terms energy: -282.169056 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -63.731 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -85.291 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -944.705183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.705183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.455791 (E_RNA) where: Base-Base interactions energy: -677.966 where: short stacking energy: -276.160 Base-Backbone interact. energy: -0.400 local terms energy: -267.090180 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -86.587 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -871.529676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.529676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.073893 (E_RNA) where: Base-Base interactions energy: -615.052 where: short stacking energy: -253.733 Base-Backbone interact. energy: 2.315 local terms energy: -260.336892 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -73.816 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -846.476730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.476730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.561617 (E_RNA) where: Base-Base interactions energy: -606.960 where: short stacking energy: -243.094 Base-Backbone interact. energy: 1.337 local terms energy: -244.939057 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -64.123 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -828.359253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.359253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.697374 (E_RNA) where: Base-Base interactions energy: -593.089 where: short stacking energy: -235.163 Base-Backbone interact. energy: -0.562 local terms energy: -235.045827 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -61.979 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -677.860542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.860542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.143434 (E_RNA) where: Base-Base interactions energy: -459.358 where: short stacking energy: -180.303 Base-Backbone interact. energy: 4.556 local terms energy: -226.341426 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1094.030567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.030567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.314297 (E_RNA) where: Base-Base interactions energy: -776.011 where: short stacking energy: -323.660 Base-Backbone interact. energy: -1.826 local terms energy: -317.477044 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -63.672 flat angles C4'-P-C4' energy: -61.533 flat angles P-C4'-P energy: -48.092 tors. eta vs tors. theta energy: -91.855 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1066.331331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.331331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.903502 (E_RNA) where: Base-Base interactions energy: -762.437 where: short stacking energy: -313.477 Base-Backbone interact. energy: -0.465 local terms energy: -304.000927 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -59.187 flat angles C4'-P-C4' energy: -66.277 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -87.888 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1039.521373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.521373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.560975 (E_RNA) where: Base-Base interactions energy: -735.266 where: short stacking energy: -309.461 Base-Backbone interact. energy: -3.165 local terms energy: -303.129351 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -60.072 flat angles P-C4'-P energy: -46.184 tors. eta vs tors. theta energy: -94.610 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1008.000710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.000710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.737482 (E_RNA) where: Base-Base interactions energy: -704.833 where: short stacking energy: -293.046 Base-Backbone interact. energy: 0.438 local terms energy: -304.342460 where: bonds (distance) C4'-P energy: -65.221 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -92.483 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -960.347419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.347419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.700094 (E_RNA) where: Base-Base interactions energy: -675.293 where: short stacking energy: -286.559 Base-Backbone interact. energy: -0.503 local terms energy: -284.904357 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -64.377 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -81.638 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -933.695726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.695726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.479732 (E_RNA) where: Base-Base interactions energy: -671.436 where: short stacking energy: -264.066 Base-Backbone interact. energy: 2.530 local terms energy: -265.574328 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -69.454 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -879.384798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.384798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.382619 (E_RNA) where: Base-Base interactions energy: -621.781 where: short stacking energy: -247.044 Base-Backbone interact. energy: -0.277 local terms energy: -259.324393 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -71.794 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -831.634523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.634523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.017943 (E_RNA) where: Base-Base interactions energy: -598.978 where: short stacking energy: -246.872 Base-Backbone interact. energy: -0.774 local terms energy: -238.265473 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -70.523 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -818.520800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.520800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.802875 (E_RNA) where: Base-Base interactions energy: -583.094 where: short stacking energy: -234.893 Base-Backbone interact. energy: -1.296 local terms energy: -235.413381 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -60.487 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -702.404578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.404578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.493739 (E_RNA) where: Base-Base interactions energy: -488.931 where: short stacking energy: -184.353 Base-Backbone interact. energy: 2.035 local terms energy: -221.598073 where: bonds (distance) C4'-P energy: -53.444 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1082.761880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.761880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.617830 (E_RNA) where: Base-Base interactions energy: -765.250 where: short stacking energy: -323.517 Base-Backbone interact. energy: -0.434 local terms energy: -317.933782 where: bonds (distance) C4'-P energy: -58.316 bonds (distance) P-C4' energy: -59.176 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -100.317 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1068.656095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.656095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.134043 (E_RNA) where: Base-Base interactions energy: -755.777 where: short stacking energy: -314.456 Base-Backbone interact. energy: -0.865 local terms energy: -312.492290 where: bonds (distance) C4'-P energy: -55.103 bonds (distance) P-C4' energy: -65.844 flat angles C4'-P-C4' energy: -61.729 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -90.839 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1026.066172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.066172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.503019 (E_RNA) where: Base-Base interactions energy: -748.495 where: short stacking energy: -314.914 Base-Backbone interact. energy: 1.609 local terms energy: -281.616423 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -95.224 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -993.436908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.436908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.760619 (E_RNA) where: Base-Base interactions energy: -696.604 where: short stacking energy: -291.514 Base-Backbone interact. energy: -0.369 local terms energy: -296.786807 where: bonds (distance) C4'-P energy: -58.277 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -42.768 tors. eta vs tors. theta energy: -86.850 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -963.278385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.278385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.366357 (E_RNA) where: Base-Base interactions energy: -692.222 where: short stacking energy: -289.560 Base-Backbone interact. energy: -0.797 local terms energy: -271.347705 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -87.966 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -934.154193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.154193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.674215 (E_RNA) where: Base-Base interactions energy: -676.045 where: short stacking energy: -263.746 Base-Backbone interact. energy: 0.754 local terms energy: -259.383048 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -64.317 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -74.102 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -883.733984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.733984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.339679 (E_RNA) where: Base-Base interactions energy: -624.119 where: short stacking energy: -238.190 Base-Backbone interact. energy: -0.869 local terms energy: -260.351644 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -72.335 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -809.709215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.709215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.032988 (E_RNA) where: Base-Base interactions energy: -578.672 where: short stacking energy: -231.991 Base-Backbone interact. energy: -0.288 local terms energy: -236.073347 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -59.345 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -776.030989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.030989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.745949 (E_RNA) where: Base-Base interactions energy: -554.285 where: short stacking energy: -217.831 Base-Backbone interact. energy: 0.782 local terms energy: -223.243549 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -686.536076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.536076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.430871 (E_RNA) where: Base-Base interactions energy: -493.051 where: short stacking energy: -209.114 Base-Backbone interact. energy: -0.128 local terms energy: -200.251845 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -54.271 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1081.719649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.719649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.773329 (E_RNA) where: Base-Base interactions energy: -750.167 where: short stacking energy: -312.725 Base-Backbone interact. energy: -0.636 local terms energy: -331.970618 where: bonds (distance) C4'-P energy: -64.803 bonds (distance) P-C4' energy: -56.438 flat angles C4'-P-C4' energy: -59.514 flat angles P-C4'-P energy: -55.449 tors. eta vs tors. theta energy: -95.767 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1085.119401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.119401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.568709 (E_RNA) where: Base-Base interactions energy: -773.492 where: short stacking energy: -326.586 Base-Backbone interact. energy: -0.915 local terms energy: -311.161480 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -58.467 flat angles C4'-P-C4' energy: -64.067 flat angles P-C4'-P energy: -45.285 tors. eta vs tors. theta energy: -100.217 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1031.540516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.540516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.030749 (E_RNA) where: Base-Base interactions energy: -728.073 where: short stacking energy: -307.501 Base-Backbone interact. energy: -0.619 local terms energy: -303.338973 where: bonds (distance) C4'-P energy: -56.988 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -59.636 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -94.701 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1002.755855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.755855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.369855 (E_RNA) where: Base-Base interactions energy: -717.321 where: short stacking energy: -295.257 Base-Backbone interact. energy: -1.541 local terms energy: -284.507636 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -59.564 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -88.367 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -957.324624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.324624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.967844 (E_RNA) where: Base-Base interactions energy: -674.721 where: short stacking energy: -281.162 Base-Backbone interact. energy: -1.015 local terms energy: -282.232187 where: bonds (distance) C4'-P energy: -59.171 bonds (distance) P-C4' energy: -55.503 flat angles C4'-P-C4' energy: -59.797 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -70.216 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -962.065541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.065541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.641713 (E_RNA) where: Base-Base interactions energy: -674.629 where: short stacking energy: -286.000 Base-Backbone interact. energy: -0.428 local terms energy: -287.585433 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -81.943 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -879.445729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.445729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.330011 (E_RNA) where: Base-Base interactions energy: -633.607 where: short stacking energy: -256.852 Base-Backbone interact. energy: -1.160 local terms energy: -248.562605 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -55.527 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -76.302 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -802.343190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.343190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.677014 (E_RNA) where: Base-Base interactions energy: -575.195 where: short stacking energy: -219.301 Base-Backbone interact. energy: 3.151 local terms energy: -235.632978 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -53.714 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -804.074280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.074280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.928897 (E_RNA) where: Base-Base interactions energy: -563.978 where: short stacking energy: -227.190 Base-Backbone interact. energy: -0.329 local terms energy: -240.622339 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -56.839 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -694.590974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.590974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.282893 (E_RNA) where: Base-Base interactions energy: -473.931 where: short stacking energy: -183.097 Base-Backbone interact. energy: 0.959 local terms energy: -225.310530 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -57.202 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1100.057603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.057603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.659095 (E_RNA) where: Base-Base interactions energy: -781.045 where: short stacking energy: -309.958 Base-Backbone interact. energy: -0.236 local terms energy: -319.377362 where: bonds (distance) C4'-P energy: -60.585 bonds (distance) P-C4' energy: -57.203 flat angles C4'-P-C4' energy: -61.827 flat angles P-C4'-P energy: -46.670 tors. eta vs tors. theta energy: -93.093 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1053.468178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.468178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.125094 (E_RNA) where: Base-Base interactions energy: -744.986 where: short stacking energy: -322.229 Base-Backbone interact. energy: -0.301 local terms energy: -308.837569 where: bonds (distance) C4'-P energy: -55.519 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -101.085 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1030.813971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.813971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.986742 (E_RNA) where: Base-Base interactions energy: -729.933 where: short stacking energy: -286.998 Base-Backbone interact. energy: 0.880 local terms energy: -301.933235 where: bonds (distance) C4'-P energy: -55.502 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -46.749 tors. eta vs tors. theta energy: -89.616 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1009.022585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.022585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.732138 (E_RNA) where: Base-Base interactions energy: -719.239 where: short stacking energy: -286.525 Base-Backbone interact. energy: -0.984 local terms energy: -289.509520 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -47.036 tors. eta vs tors. theta energy: -80.395 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -955.493554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.493554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.849582 (E_RNA) where: Base-Base interactions energy: -668.832 where: short stacking energy: -268.734 Base-Backbone interact. energy: -1.721 local terms energy: -285.296195 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -63.719 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -77.127 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -941.292758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.292758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.998357 (E_RNA) where: Base-Base interactions energy: -673.389 where: short stacking energy: -283.665 Base-Backbone interact. energy: -0.283 local terms energy: -268.326176 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -82.888 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -864.351692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.351692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.354517 (E_RNA) where: Base-Base interactions energy: -616.265 where: short stacking energy: -253.077 Base-Backbone interact. energy: -0.320 local terms energy: -249.769358 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -61.274 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -60.067 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -826.913129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.913129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.452324 (E_RNA) where: Base-Base interactions energy: -593.847 where: short stacking energy: -242.802 Base-Backbone interact. energy: 1.320 local terms energy: -237.925315 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -65.882 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -780.714974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.714974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.250327 (E_RNA) where: Base-Base interactions energy: -563.748 where: short stacking energy: -233.177 Base-Backbone interact. energy: -1.676 local terms energy: -215.825850 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -55.407 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -731.491245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.491245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.884462 (E_RNA) where: Base-Base interactions energy: -532.356 where: short stacking energy: -200.406 Base-Backbone interact. energy: 2.095 local terms energy: -206.622644 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1087.258655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.258655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.788111 (E_RNA) where: Base-Base interactions energy: -775.820 where: short stacking energy: -326.987 Base-Backbone interact. energy: -1.391 local terms energy: -310.576411 where: bonds (distance) C4'-P energy: -57.456 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -62.422 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -92.576 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1058.970008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.970008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.468243 (E_RNA) where: Base-Base interactions energy: -731.934 where: short stacking energy: -307.341 Base-Backbone interact. energy: -0.644 local terms energy: -326.890896 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -57.637 flat angles C4'-P-C4' energy: -66.083 flat angles P-C4'-P energy: -48.913 tors. eta vs tors. theta energy: -99.227 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1021.882429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.882429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.116348 (E_RNA) where: Base-Base interactions energy: -726.992 where: short stacking energy: -297.120 Base-Backbone interact. energy: -0.853 local terms energy: -294.271885 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -58.098 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -43.899 tors. eta vs tors. theta energy: -89.325 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -991.265987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.265987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.206946 (E_RNA) where: Base-Base interactions energy: -704.961 where: short stacking energy: -294.776 Base-Backbone interact. energy: -1.663 local terms energy: -286.583327 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -57.285 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -39.930 tors. eta vs tors. theta energy: -90.236 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -954.724883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.724883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.165245 (E_RNA) where: Base-Base interactions energy: -682.720 where: short stacking energy: -287.432 Base-Backbone interact. energy: -0.625 local terms energy: -271.819956 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -57.775 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -79.387 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -925.321617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.321617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.253869 (E_RNA) where: Base-Base interactions energy: -642.534 where: short stacking energy: -277.027 Base-Backbone interact. energy: -0.572 local terms energy: -283.147825 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -62.925 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -80.433 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -869.195626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.195626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.363113 (E_RNA) where: Base-Base interactions energy: -626.019 where: short stacking energy: -264.496 Base-Backbone interact. energy: 2.131 local terms energy: -251.474560 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -73.917 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -840.145046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.145046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.399821 (E_RNA) where: Base-Base interactions energy: -597.148 where: short stacking energy: -233.370 Base-Backbone interact. energy: -2.460 local terms energy: -243.792357 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -59.218 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -789.319000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.319000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.964618 (E_RNA) where: Base-Base interactions energy: -561.306 where: short stacking energy: -224.765 Base-Backbone interact. energy: 2.527 local terms energy: -237.185541 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -54.764 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -751.609863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.609863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.183173 (E_RNA) where: Base-Base interactions energy: -541.393 where: short stacking energy: -219.670 Base-Backbone interact. energy: -0.870 local terms energy: -209.920622 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -56.526 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1088.134581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.134581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.871834 (E_RNA) where: Base-Base interactions energy: -769.330 where: short stacking energy: -330.180 Base-Backbone interact. energy: -0.794 local terms energy: -318.748066 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -56.947 flat angles C4'-P-C4' energy: -67.148 flat angles P-C4'-P energy: -48.775 tors. eta vs tors. theta energy: -96.432 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1060.855795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.855795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.725955 (E_RNA) where: Base-Base interactions energy: -745.841 where: short stacking energy: -318.493 Base-Backbone interact. energy: -0.464 local terms energy: -316.421641 where: bonds (distance) C4'-P energy: -57.762 bonds (distance) P-C4' energy: -60.928 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -98.042 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1019.011021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.011021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.300014 (E_RNA) where: Base-Base interactions energy: -729.374 where: short stacking energy: -305.947 Base-Backbone interact. energy: 0.771 local terms energy: -291.697685 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -60.431 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -91.663 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -995.426079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.426079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.989099 (E_RNA) where: Base-Base interactions energy: -694.966 where: short stacking energy: -298.824 Base-Backbone interact. energy: 2.935 local terms energy: -304.958270 where: bonds (distance) C4'-P energy: -58.818 bonds (distance) P-C4' energy: -59.122 flat angles C4'-P-C4' energy: -61.479 flat angles P-C4'-P energy: -45.236 tors. eta vs tors. theta energy: -80.303 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -980.781584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.781584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.227083 (E_RNA) where: Base-Base interactions energy: -691.122 where: short stacking energy: -279.674 Base-Backbone interact. energy: 0.837 local terms energy: -291.942317 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -63.811 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -83.337 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -884.708287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.708287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.918220 (E_RNA) where: Base-Base interactions energy: -621.181 where: short stacking energy: -265.060 Base-Backbone interact. energy: 2.098 local terms energy: -269.835881 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -62.589 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -75.984 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -910.355963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.355963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.554176 (E_RNA) where: Base-Base interactions energy: -640.012 where: short stacking energy: -274.294 Base-Backbone interact. energy: -0.269 local terms energy: -271.272999 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -57.025 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -78.949 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -890.846562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.846562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.310269 (E_RNA) where: Base-Base interactions energy: -646.203 where: short stacking energy: -262.125 Base-Backbone interact. energy: 2.715 local terms energy: -250.821397 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -67.304 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -802.799019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.799019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.367784 (E_RNA) where: Base-Base interactions energy: -564.372 where: short stacking energy: -225.332 Base-Backbone interact. energy: -1.483 local terms energy: -241.512676 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -67.049 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -757.965202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.965202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.278678 (E_RNA) where: Base-Base interactions energy: -535.094 where: short stacking energy: -226.240 Base-Backbone interact. energy: -1.060 local terms energy: -222.124856 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1091.135579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.135579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.498218 (E_RNA) where: Base-Base interactions energy: -777.671 where: short stacking energy: -325.831 Base-Backbone interact. energy: -0.336 local terms energy: -313.491438 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -63.245 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -96.061 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1084.560071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.560071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.068211 (E_RNA) where: Base-Base interactions energy: -772.223 where: short stacking energy: -310.111 Base-Backbone interact. energy: -0.251 local terms energy: -312.594517 where: bonds (distance) C4'-P energy: -60.311 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -65.746 flat angles P-C4'-P energy: -48.681 tors. eta vs tors. theta energy: -86.136 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -984.787577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.787577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.240417 (E_RNA) where: Base-Base interactions energy: -692.564 where: short stacking energy: -284.986 Base-Backbone interact. energy: -1.720 local terms energy: -290.956317 where: bonds (distance) C4'-P energy: -60.531 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -60.975 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -76.206 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -992.703081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.703081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.109066 (E_RNA) where: Base-Base interactions energy: -724.487 where: short stacking energy: -291.575 Base-Backbone interact. energy: 3.882 local terms energy: -273.503869 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -40.476 tors. eta vs tors. theta energy: -83.874 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -954.937338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.937338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.137643 (E_RNA) where: Base-Base interactions energy: -682.072 where: short stacking energy: -275.882 Base-Backbone interact. energy: 0.225 local terms energy: -273.290311 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -59.705 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -78.359 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -872.591335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.591335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.505762 (E_RNA) where: Base-Base interactions energy: -601.657 where: short stacking energy: -264.490 Base-Backbone interact. energy: 2.857 local terms energy: -279.705513 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -71.964 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -900.884866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.884866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.123894 (E_RNA) where: Base-Base interactions energy: -632.633 where: short stacking energy: -253.512 Base-Backbone interact. energy: -0.822 local terms energy: -267.668985 where: bonds (distance) C4'-P energy: -54.475 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -43.502 tors. eta vs tors. theta energy: -82.189 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -850.278193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.278193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.527044 (E_RNA) where: Base-Base interactions energy: -596.796 where: short stacking energy: -231.893 Base-Backbone interact. energy: -1.048 local terms energy: -254.682897 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -71.884 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -803.179213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.179213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.257595 (E_RNA) where: Base-Base interactions energy: -583.671 where: short stacking energy: -232.809 Base-Backbone interact. energy: 3.441 local terms energy: -228.027416 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -64.831 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -774.707602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.707602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.193994 (E_RNA) where: Base-Base interactions energy: -563.362 where: short stacking energy: -230.062 Base-Backbone interact. energy: 0.547 local terms energy: -212.378073 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1113.579536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.579536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.546394 (E_RNA) where: Base-Base interactions energy: -788.828 where: short stacking energy: -343.378 Base-Backbone interact. energy: -0.215 local terms energy: -325.503508 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -60.054 flat angles C4'-P-C4' energy: -65.571 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -102.904 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1069.388931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.388931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.733996 (E_RNA) where: Base-Base interactions energy: -758.460 where: short stacking energy: -295.698 Base-Backbone interact. energy: -1.339 local terms energy: -310.934677 where: bonds (distance) C4'-P energy: -54.355 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -62.786 flat angles P-C4'-P energy: -48.760 tors. eta vs tors. theta energy: -93.074 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -980.912535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.912535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.024821 (E_RNA) where: Base-Base interactions energy: -686.271 where: short stacking energy: -293.374 Base-Backbone interact. energy: -0.422 local terms energy: -294.332453 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -62.592 flat angles P-C4'-P energy: -46.148 tors. eta vs tors. theta energy: -83.058 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1002.639709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.639709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.898508 (E_RNA) where: Base-Base interactions energy: -706.445 where: short stacking energy: -287.062 Base-Backbone interact. energy: 0.335 local terms energy: -296.788679 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -70.179 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -86.372 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -948.130493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.130493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.018690 (E_RNA) where: Base-Base interactions energy: -673.608 where: short stacking energy: -267.602 Base-Backbone interact. energy: -0.201 local terms energy: -275.210403 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -60.406 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -80.547 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -923.242186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.242186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.603243 (E_RNA) where: Base-Base interactions energy: -660.908 where: short stacking energy: -256.990 Base-Backbone interact. energy: 0.629 local terms energy: -263.324745 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -73.517 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -857.115883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.115883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.544547 (E_RNA) where: Base-Base interactions energy: -612.074 where: short stacking energy: -261.926 Base-Backbone interact. energy: -1.654 local terms energy: -250.816651 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -70.652 Dist. restrs. and SS energy: 7.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -844.604496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.604496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.690789 (E_RNA) where: Base-Base interactions energy: -610.263 where: short stacking energy: -262.654 Base-Backbone interact. energy: 6.910 local terms energy: -249.338000 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -73.414 Dist. restrs. and SS energy: 8.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -805.526545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.526545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.975041 (E_RNA) where: Base-Base interactions energy: -600.288 where: short stacking energy: -234.098 Base-Backbone interact. energy: -0.151 local terms energy: -209.535561 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -59.693 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -801.522857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.522857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.585446 (E_RNA) where: Base-Base interactions energy: -566.517 where: short stacking energy: -226.341 Base-Backbone interact. energy: -1.592 local terms energy: -234.476419 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -62.806 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1088.947308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.947308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.075238 (E_RNA) where: Base-Base interactions energy: -770.558 where: short stacking energy: -301.065 Base-Backbone interact. energy: -2.050 local terms energy: -316.466812 where: bonds (distance) C4'-P energy: -60.033 bonds (distance) P-C4' energy: -59.203 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -44.484 tors. eta vs tors. theta energy: -88.906 Dist. restrs. and SS energy: 0.128 (S_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: 166 Temperature: 0.950000 Total energy: -1056.874223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.874223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.497312 (E_RNA) where: Base-Base interactions energy: -746.553 where: short stacking energy: -324.128 Base-Backbone interact. energy: -1.208 local terms energy: -310.736843 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -60.106 flat angles P-C4'-P energy: -45.463 tors. eta vs tors. theta energy: -99.527 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1024.486813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.486813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.853025 (E_RNA) where: Base-Base interactions energy: -733.913 where: short stacking energy: -299.583 Base-Backbone interact. energy: 0.206 local terms energy: -291.145958 where: bonds (distance) C4'-P energy: -51.229 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -45.182 tors. eta vs tors. theta energy: -87.119 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -981.503325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.503325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.741794 (E_RNA) where: Base-Base interactions energy: -696.629 where: short stacking energy: -291.198 Base-Backbone interact. energy: 1.104 local terms energy: -286.217304 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -60.193 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -85.643 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. 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: -987.281031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.281031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.975257 (E_RNA) where: Base-Base interactions energy: -688.419 where: short stacking energy: -285.187 Base-Backbone interact. energy: -0.421 local terms energy: -299.135109 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -59.329 flat angles P-C4'-P energy: -46.722 tors. eta vs tors. theta energy: -84.464 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -932.341440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.341440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.827351 (E_RNA) where: Base-Base interactions energy: -651.366 where: short stacking energy: -273.853 Base-Backbone interact. energy: -1.179 local terms energy: -281.282853 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -56.342 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -80.486 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -858.820643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.820643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.119380 (E_RNA) where: Base-Base interactions energy: -603.868 where: short stacking energy: -250.774 Base-Backbone interact. energy: -0.402 local terms energy: -258.848964 where: bonds (distance) C4'-P energy: -59.513 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -68.241 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -817.691990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.691990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.361992 (E_RNA) where: Base-Base interactions energy: -593.640 where: short stacking energy: -235.641 Base-Backbone interact. energy: 6.138 local terms energy: -233.859560 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -65.675 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -815.894616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.894616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.349910 (E_RNA) where: Base-Base interactions energy: -577.255 where: short stacking energy: -227.147 Base-Backbone interact. energy: 2.428 local terms energy: -241.522834 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -65.068 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -768.540915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.540915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.180643 (E_RNA) where: Base-Base interactions energy: -541.303 where: short stacking energy: -213.790 Base-Backbone interact. energy: 0.924 local terms energy: -231.801194 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -59.585 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1076.422998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.422998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.854767 (E_RNA) where: Base-Base interactions energy: -766.829 where: short stacking energy: -301.042 Base-Backbone interact. energy: -1.223 local terms energy: -308.802143 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -58.223 flat angles C4'-P-C4' energy: -62.468 flat angles P-C4'-P energy: -46.374 tors. eta vs tors. theta energy: -88.340 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1055.260503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.260503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.796992 (E_RNA) where: Base-Base interactions energy: -746.448 where: short stacking energy: -299.913 Base-Backbone interact. energy: -0.083 local terms energy: -309.265498 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -57.114 flat angles C4'-P-C4' energy: -66.020 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -89.036 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1050.472142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.472142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.915779 (E_RNA) where: Base-Base interactions energy: -738.436 where: short stacking energy: -302.819 Base-Backbone interact. energy: -1.543 local terms energy: -311.936721 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -60.630 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -41.153 tors. eta vs tors. theta energy: -94.418 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1010.110759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.110759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.230454 (E_RNA) where: Base-Base interactions energy: -717.661 where: short stacking energy: -301.833 Base-Backbone interact. energy: 0.442 local terms energy: -293.011030 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -65.460 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -88.607 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -955.779974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.779974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.653610 (E_RNA) where: Base-Base interactions energy: -687.277 where: short stacking energy: -292.031 Base-Backbone interact. energy: 0.586 local terms energy: -269.962351 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -80.900 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -933.811684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.811684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.290099 (E_RNA) where: Base-Base interactions energy: -666.717 where: short stacking energy: -273.687 Base-Backbone interact. energy: 1.972 local terms energy: -269.545335 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -54.910 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -77.768 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -836.246059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.246059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.111366 (E_RNA) where: Base-Base interactions energy: -592.800 where: short stacking energy: -262.003 Base-Backbone interact. energy: -0.727 local terms energy: -246.584518 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -65.140 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -835.268675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.268675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.173056 (E_RNA) where: Base-Base interactions energy: -589.732 where: short stacking energy: -236.280 Base-Backbone interact. energy: 1.927 local terms energy: -253.367693 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -71.364 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -774.504903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.504903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.504829 (E_RNA) where: Base-Base interactions energy: -533.996 where: short stacking energy: -222.712 Base-Backbone interact. energy: -0.836 local terms energy: -240.672477 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -56.244 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -735.894241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.894241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.290206 (E_RNA) where: Base-Base interactions energy: -529.827 where: short stacking energy: -211.237 Base-Backbone interact. energy: -0.895 local terms energy: -210.568669 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -56.182 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1082.048569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.048569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.048576 (E_RNA) where: Base-Base interactions energy: -764.992 where: short stacking energy: -323.765 Base-Backbone interact. energy: -1.487 local terms energy: -316.570368 where: bonds (distance) C4'-P energy: -59.764 bonds (distance) P-C4' energy: -58.670 flat angles C4'-P-C4' energy: -63.050 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -91.266 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1057.774563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.774563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.265201 (E_RNA) where: Base-Base interactions energy: -750.987 where: short stacking energy: -292.196 Base-Backbone interact. energy: -1.017 local terms energy: -306.261605 where: bonds (distance) C4'-P energy: -53.773 bonds (distance) P-C4' energy: -64.525 flat angles C4'-P-C4' energy: -64.061 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -85.423 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1061.658083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.658083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.138363 (E_RNA) where: Base-Base interactions energy: -754.027 where: short stacking energy: -325.294 Base-Backbone interact. energy: -1.241 local terms energy: -306.871035 where: bonds (distance) C4'-P energy: -56.081 bonds (distance) P-C4' energy: -60.872 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -94.714 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -999.980009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.980009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.689879 (E_RNA) where: Base-Base interactions energy: -711.675 where: short stacking energy: -295.383 Base-Backbone interact. energy: -0.538 local terms energy: -288.476425 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -64.121 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -87.529 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -980.888609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.888609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.137217 (E_RNA) where: Base-Base interactions energy: -698.446 where: short stacking energy: -297.839 Base-Backbone interact. energy: -0.178 local terms energy: -282.513282 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -89.773 Dist. restrs. and SS energy: 0.249 (S_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: 168 Temperature: 1.150000 Total energy: -939.239226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.239226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.752048 (E_RNA) where: Base-Base interactions energy: -678.427 where: short stacking energy: -265.553 Base-Backbone interact. energy: -1.815 local terms energy: -259.510494 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -57.336 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -69.631 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -810.509249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.509249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.738052 (E_RNA) where: Base-Base interactions energy: -578.084 where: short stacking energy: -236.343 Base-Backbone interact. energy: -1.917 local terms energy: -241.737708 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -69.633 Dist. restrs. and SS energy: 11.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -834.808048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.808048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.433837 (E_RNA) where: Base-Base interactions energy: -590.602 where: short stacking energy: -247.651 Base-Backbone interact. energy: 0.292 local terms energy: -247.123378 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -72.290 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -785.343749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.343749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.703188 (E_RNA) where: Base-Base interactions energy: -549.858 where: short stacking energy: -223.179 Base-Backbone interact. energy: 0.230 local terms energy: -236.074443 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -55.940 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -726.921414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.921414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.704507 (E_RNA) where: Base-Base interactions energy: -486.026 where: short stacking energy: -207.486 Base-Backbone interact. energy: 1.429 local terms energy: -246.107165 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -63.317 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -59.732 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1077.695740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.695740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.719599 (E_RNA) where: Base-Base interactions energy: -761.822 where: short stacking energy: -319.588 Base-Backbone interact. energy: -1.472 local terms energy: -315.425711 where: bonds (distance) C4'-P energy: -56.790 bonds (distance) P-C4' energy: -58.450 flat angles C4'-P-C4' energy: -63.964 flat angles P-C4'-P energy: -44.803 tors. eta vs tors. theta energy: -91.419 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1071.807152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.807152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.056100 (E_RNA) where: Base-Base interactions energy: -734.750 where: short stacking energy: -307.118 Base-Backbone interact. energy: 0.145 local terms energy: -337.450983 where: bonds (distance) C4'-P energy: -60.852 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -69.087 flat angles P-C4'-P energy: -51.285 tors. eta vs tors. theta energy: -96.105 Dist. restrs. and SS energy: 0.249 (S_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: -1036.009264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.009264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.417987 (E_RNA) where: Base-Base interactions energy: -739.035 where: short stacking energy: -311.406 Base-Backbone interact. energy: -1.418 local terms energy: -295.965680 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -46.307 tors. eta vs tors. theta energy: -90.517 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -970.103970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.103970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.682886 (E_RNA) where: Base-Base interactions energy: -675.433 where: short stacking energy: -281.439 Base-Backbone interact. energy: -0.616 local terms energy: -294.633086 where: bonds (distance) C4'-P energy: -58.011 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -80.776 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -981.029912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.029912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.720826 (E_RNA) where: Base-Base interactions energy: -695.396 where: short stacking energy: -285.764 Base-Backbone interact. energy: -0.989 local terms energy: -285.335336 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -94.946 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -903.138392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.138392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.922686 (E_RNA) where: Base-Base interactions energy: -629.714 where: short stacking energy: -256.341 Base-Backbone interact. energy: -1.359 local terms energy: -272.849413 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -61.439 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -42.248 tors. eta vs tors. theta energy: -70.316 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -851.112579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.112579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.494655 (E_RNA) where: Base-Base interactions energy: -596.527 where: short stacking energy: -254.240 Base-Backbone interact. energy: -0.067 local terms energy: -258.900017 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -74.848 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -829.745511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.745511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.432753 (E_RNA) where: Base-Base interactions energy: -592.639 where: short stacking energy: -262.692 Base-Backbone interact. energy: 2.263 local terms energy: -240.056965 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -60.679 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -72.771 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -804.643117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.643117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.092900 (E_RNA) where: Base-Base interactions energy: -573.471 where: short stacking energy: -229.231 Base-Backbone interact. energy: 0.837 local terms energy: -235.458588 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -58.534 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -62.707 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -704.875200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.875200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.695206 (E_RNA) where: Base-Base interactions energy: -503.824 where: short stacking energy: -200.737 Base-Backbone interact. energy: 7.073 local terms energy: -211.943921 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1080.544600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.544600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.240452 (E_RNA) where: Base-Base interactions energy: -752.990 where: short stacking energy: -322.154 Base-Backbone interact. energy: -0.703 local terms energy: -327.547555 where: bonds (distance) C4'-P energy: -55.636 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -68.935 flat angles P-C4'-P energy: -43.272 tors. eta vs tors. theta energy: -100.253 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1057.033151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.033151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.563685 (E_RNA) where: Base-Base interactions energy: -741.775 where: short stacking energy: -291.934 Base-Backbone interact. energy: -0.307 local terms energy: -315.482125 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -65.416 flat angles C4'-P-C4' energy: -66.404 flat angles P-C4'-P energy: -47.683 tors. eta vs tors. theta energy: -86.467 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1048.752395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.752395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.358863 (E_RNA) where: Base-Base interactions energy: -728.272 where: short stacking energy: -313.072 Base-Backbone interact. energy: -1.121 local terms energy: -319.966646 where: bonds (distance) C4'-P energy: -56.425 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -67.944 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -99.076 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1007.115809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.115809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.245547 (E_RNA) where: Base-Base interactions energy: -710.136 where: short stacking energy: -303.054 Base-Backbone interact. energy: 0.788 local terms energy: -299.897334 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -63.901 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -90.449 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -932.495973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.495973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.934999 (E_RNA) where: Base-Base interactions energy: -676.748 where: short stacking energy: -275.572 Base-Backbone interact. energy: 1.437 local terms energy: -257.623912 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -77.431 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -958.101470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.101470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.677518 (E_RNA) where: Base-Base interactions energy: -689.503 where: short stacking energy: -282.210 Base-Backbone interact. energy: 1.514 local terms energy: -270.688218 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -62.655 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -86.608 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -869.016374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.016374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.766519 (E_RNA) where: Base-Base interactions energy: -631.057 where: short stacking energy: -263.757 Base-Backbone interact. energy: -0.656 local terms energy: -243.053682 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -73.288 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -828.436600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.436600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.564347 (E_RNA) where: Base-Base interactions energy: -580.039 where: short stacking energy: -238.200 Base-Backbone interact. energy: 0.627 local terms energy: -250.152230 where: bonds (distance) C4'-P energy: -50.331 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -63.125 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -757.093633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.093633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.231218 (E_RNA) where: Base-Base interactions energy: -538.807 where: short stacking energy: -210.509 Base-Backbone interact. energy: 1.496 local terms energy: -222.920149 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -733.930408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.930408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.704810 (E_RNA) where: Base-Base interactions energy: -510.046 where: short stacking energy: -212.949 Base-Backbone interact. energy: 1.638 local terms energy: -229.296362 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -56.358 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1100.514535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.514535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.722176 (E_RNA) where: Base-Base interactions energy: -766.107 where: short stacking energy: -322.132 Base-Backbone interact. energy: -0.908 local terms energy: -333.707148 where: bonds (distance) C4'-P energy: -59.556 bonds (distance) P-C4' energy: -60.563 flat angles C4'-P-C4' energy: -65.608 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -104.337 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1059.857474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.857474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.256708 (E_RNA) where: Base-Base interactions energy: -743.160 where: short stacking energy: -299.265 Base-Backbone interact. energy: -0.467 local terms energy: -316.629682 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -61.747 flat angles C4'-P-C4' energy: -63.058 flat angles P-C4'-P energy: -45.957 tors. eta vs tors. theta energy: -92.349 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1063.516646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.516646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.746178 (E_RNA) where: Base-Base interactions energy: -740.335 where: short stacking energy: -315.851 Base-Backbone interact. energy: -0.637 local terms energy: -322.775068 where: bonds (distance) C4'-P energy: -56.621 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -65.711 flat angles P-C4'-P energy: -45.538 tors. eta vs tors. theta energy: -101.183 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -983.523136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.523136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.735383 (E_RNA) where: Base-Base interactions energy: -698.079 where: short stacking energy: -294.786 Base-Backbone interact. energy: -0.264 local terms energy: -285.392646 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -62.693 flat angles P-C4'-P energy: -43.840 tors. eta vs tors. theta energy: -86.356 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -949.821132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.821132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.646092 (E_RNA) where: Base-Base interactions energy: -676.729 where: short stacking energy: -267.421 Base-Backbone interact. energy: -1.254 local terms energy: -272.663414 where: bonds (distance) C4'-P energy: -60.213 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -73.425 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -960.429572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.429572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.684146 (E_RNA) where: Base-Base interactions energy: -674.586 where: short stacking energy: -279.411 Base-Backbone interact. energy: -0.448 local terms energy: -285.650005 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -54.450 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -87.694 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -936.428706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.428706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.649875 (E_RNA) where: Base-Base interactions energy: -655.588 where: short stacking energy: -254.182 Base-Backbone interact. energy: -1.160 local terms energy: -282.902025 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -60.734 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -84.536 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -776.262341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.262341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.414606 (E_RNA) where: Base-Base interactions energy: -539.628 where: short stacking energy: -219.764 Base-Backbone interact. energy: 3.946 local terms energy: -244.732290 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -57.413 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -55.980 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -807.276361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.276361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.257781 (E_RNA) where: Base-Base interactions energy: -576.128 where: short stacking energy: -246.637 Base-Backbone interact. energy: -0.603 local terms energy: -231.526830 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -71.146 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -696.819865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.819865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.401564 (E_RNA) where: Base-Base interactions energy: -493.798 where: short stacking energy: -192.986 Base-Backbone interact. energy: 2.544 local terms energy: -210.147028 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 4.582 (S_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: 172 Temperature: 0.900000 Total energy: -1087.073679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.073679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.082876 (E_RNA) where: Base-Base interactions energy: -744.270 where: short stacking energy: -331.997 Base-Backbone interact. energy: -0.291 local terms energy: -343.522524 where: bonds (distance) C4'-P energy: -65.010 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -71.239 flat angles P-C4'-P energy: -48.107 tors. eta vs tors. theta energy: -103.179 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1064.998803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.998803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.212643 (E_RNA) where: Base-Base interactions energy: -748.273 where: short stacking energy: -301.229 Base-Backbone interact. energy: -0.489 local terms energy: -316.450649 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -64.019 flat angles C4'-P-C4' energy: -62.994 flat angles P-C4'-P energy: -44.090 tors. eta vs tors. theta energy: -91.587 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1053.593149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.593149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.333847 (E_RNA) where: Base-Base interactions energy: -734.043 where: short stacking energy: -324.621 Base-Backbone interact. energy: -0.759 local terms energy: -319.531968 where: bonds (distance) C4'-P energy: -61.795 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -60.540 flat angles P-C4'-P energy: -45.757 tors. eta vs tors. theta energy: -99.947 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1019.472523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.472523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.896264 (E_RNA) where: Base-Base interactions energy: -724.954 where: short stacking energy: -298.150 Base-Backbone interact. energy: -0.431 local terms energy: -294.511076 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -59.405 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -86.204 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -968.381283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.381283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.859505 (E_RNA) where: Base-Base interactions energy: -673.894 where: short stacking energy: -276.658 Base-Backbone interact. energy: 0.776 local terms energy: -295.742125 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -63.428 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -85.512 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -966.807635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.807635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.446691 (E_RNA) where: Base-Base interactions energy: -692.662 where: short stacking energy: -289.076 Base-Backbone interact. energy: -0.190 local terms energy: -274.594798 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -81.387 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -955.725455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.725455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.570808 (E_RNA) where: Base-Base interactions energy: -679.064 where: short stacking energy: -274.414 Base-Backbone interact. energy: -0.609 local terms energy: -277.897756 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -86.295 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -841.546275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.546275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.969473 (E_RNA) where: Base-Base interactions energy: -586.192 where: short stacking energy: -238.608 Base-Backbone interact. energy: -0.985 local terms energy: -257.792130 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -52.965 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -66.747 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -836.880745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.880745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.238410 (E_RNA) where: Base-Base interactions energy: -582.233 where: short stacking energy: -243.596 Base-Backbone interact. energy: -0.544 local terms energy: -256.461335 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -70.182 Dist. restrs. and SS energy: 2.358 (S_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: 172 Temperature: 1.350000 Total energy: -701.008253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.008253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.760012 (E_RNA) where: Base-Base interactions energy: -483.755 where: short stacking energy: -210.787 Base-Backbone interact. energy: 3.275 local terms energy: -223.280252 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -56.959 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1085.630586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.630586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.010488 (E_RNA) where: Base-Base interactions energy: -768.344 where: short stacking energy: -315.578 Base-Backbone interact. energy: -0.219 local terms energy: -317.447839 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -63.151 flat angles C4'-P-C4' energy: -59.535 flat angles P-C4'-P energy: -46.877 tors. eta vs tors. theta energy: -94.297 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1057.585881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.585881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.054251 (E_RNA) where: Base-Base interactions energy: -742.483 where: short stacking energy: -306.967 Base-Backbone interact. energy: -0.207 local terms energy: -315.364507 where: bonds (distance) C4'-P energy: -56.339 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -61.856 flat angles P-C4'-P energy: -45.391 tors. eta vs tors. theta energy: -99.341 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1053.235905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.235905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.032553 (E_RNA) where: Base-Base interactions energy: -757.115 where: short stacking energy: -323.581 Base-Backbone interact. energy: -0.031 local terms energy: -296.887168 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -46.446 tors. eta vs tors. theta energy: -98.038 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -995.570214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.570214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.083199 (E_RNA) where: Base-Base interactions energy: -702.317 where: short stacking energy: -298.154 Base-Backbone interact. energy: 3.313 local terms energy: -297.079793 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -65.108 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -83.314 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -984.407765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.407765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.005745 (E_RNA) where: Base-Base interactions energy: -693.644 where: short stacking energy: -296.895 Base-Backbone interact. energy: -1.163 local terms energy: -291.199200 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -64.709 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -90.618 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1001.240344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.240344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.556138 (E_RNA) where: Base-Base interactions energy: -706.746 where: short stacking energy: -291.623 Base-Backbone interact. energy: 0.165 local terms energy: -294.976091 where: bonds (distance) C4'-P energy: -55.149 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -41.119 tors. eta vs tors. theta energy: -90.254 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -958.265759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.265759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.242830 (E_RNA) where: Base-Base interactions energy: -694.696 where: short stacking energy: -295.671 Base-Backbone interact. energy: -0.976 local terms energy: -263.570715 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -61.310 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -90.707 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -819.517615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.517615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.443333 (E_RNA) where: Base-Base interactions energy: -582.658 where: short stacking energy: -243.509 Base-Backbone interact. energy: 2.884 local terms energy: -241.668763 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -52.895 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -67.247 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -793.258350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.258350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.246761 (E_RNA) where: Base-Base interactions energy: -561.408 where: short stacking energy: -221.624 Base-Backbone interact. energy: -1.386 local terms energy: -237.453222 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -59.784 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -54.769 Dist. restrs. and SS energy: 6.988 (S_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: 173 Temperature: 1.350000 Total energy: -710.961728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.961728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.171310 (E_RNA) where: Base-Base interactions energy: -503.479 where: short stacking energy: -193.234 Base-Backbone interact. energy: 0.349 local terms energy: -214.041578 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1079.554903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.554903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.740579 (E_RNA) where: Base-Base interactions energy: -767.224 where: short stacking energy: -312.185 Base-Backbone interact. energy: -0.470 local terms energy: -312.046483 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -58.602 flat angles C4'-P-C4' energy: -67.311 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -97.788 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1063.009371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.009371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.197679 (E_RNA) where: Base-Base interactions energy: -765.026 where: short stacking energy: -311.105 Base-Backbone interact. energy: 0.519 local terms energy: -299.690027 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -65.972 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -95.952 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1036.723344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.723344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.076694 (E_RNA) where: Base-Base interactions energy: -743.993 where: short stacking energy: -324.404 Base-Backbone interact. energy: -0.642 local terms energy: -292.441765 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -56.981 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -91.234 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -973.926773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.926773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.793770 (E_RNA) where: Base-Base interactions energy: -693.443 where: short stacking energy: -276.993 Base-Backbone interact. energy: -1.521 local terms energy: -279.829116 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -55.495 flat angles P-C4'-P energy: -43.455 tors. eta vs tors. theta energy: -82.509 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1000.901751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.901751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.708700 (E_RNA) where: Base-Base interactions energy: -713.728 where: short stacking energy: -299.894 Base-Backbone interact. energy: -0.528 local terms energy: -287.453267 where: bonds (distance) C4'-P energy: -56.122 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -93.509 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -967.983486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.983486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.690643 (E_RNA) where: Base-Base interactions energy: -674.500 where: short stacking energy: -294.042 Base-Backbone interact. energy: 0.364 local terms energy: -294.554849 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -63.025 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -91.485 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -919.772530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.772530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.586659 (E_RNA) where: Base-Base interactions energy: -640.648 where: short stacking energy: -266.531 Base-Backbone interact. energy: -0.877 local terms energy: -279.061383 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -62.383 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -88.273 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -834.982634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.982634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.502792 (E_RNA) where: Base-Base interactions energy: -573.523 where: short stacking energy: -239.108 Base-Backbone interact. energy: -1.098 local terms energy: -260.881648 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -64.208 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -793.106447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.106447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.138869 (E_RNA) where: Base-Base interactions energy: -579.633 where: short stacking energy: -238.123 Base-Backbone interact. energy: -0.651 local terms energy: -219.853969 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -62.136 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -684.203460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.203460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.687864 (E_RNA) where: Base-Base interactions energy: -492.234 where: short stacking energy: -189.094 Base-Backbone interact. energy: 6.313 local terms energy: -202.766429 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1085.498212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.498212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.921227 (E_RNA) where: Base-Base interactions energy: -774.522 where: short stacking energy: -322.660 Base-Backbone interact. energy: -0.947 local terms energy: -310.452576 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -56.844 flat angles C4'-P-C4' energy: -61.725 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -95.326 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1059.611461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.611461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.954028 (E_RNA) where: Base-Base interactions energy: -742.080 where: short stacking energy: -315.824 Base-Backbone interact. energy: -1.443 local terms energy: -316.430858 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -62.152 flat angles P-C4'-P energy: -54.485 tors. eta vs tors. theta energy: -95.081 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1046.750307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.750307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.774247 (E_RNA) where: Base-Base interactions energy: -760.452 where: short stacking energy: -311.321 Base-Backbone interact. energy: -0.581 local terms energy: -285.740716 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -60.833 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -94.707 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1015.227028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.227028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.120562 (E_RNA) where: Base-Base interactions energy: -714.222 where: short stacking energy: -302.932 Base-Backbone interact. energy: -1.420 local terms energy: -300.478506 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -55.253 flat angles C4'-P-C4' energy: -59.971 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -93.235 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -955.563583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.563583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.878940 (E_RNA) where: Base-Base interactions energy: -685.597 where: short stacking energy: -287.589 Base-Backbone interact. energy: -0.041 local terms energy: -270.240669 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -81.434 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -948.252663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.252663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.100548 (E_RNA) where: Base-Base interactions energy: -673.010 where: short stacking energy: -263.844 Base-Backbone interact. energy: -1.082 local terms energy: -279.008713 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -57.124 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -79.638 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -926.744179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.744179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.264701 (E_RNA) where: Base-Base interactions energy: -669.658 where: short stacking energy: -273.650 Base-Backbone interact. energy: -0.395 local terms energy: -257.211543 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -87.687 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -802.364136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.364136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.102509 (E_RNA) where: Base-Base interactions energy: -557.989 where: short stacking energy: -213.040 Base-Backbone interact. energy: -1.367 local terms energy: -243.746352 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -57.246 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -751.725847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.725847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.607340 (E_RNA) where: Base-Base interactions energy: -543.228 where: short stacking energy: -222.388 Base-Backbone interact. energy: 4.446 local terms energy: -220.825339 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -56.108 Dist. restrs. and SS energy: 7.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -671.433043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.433043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.572477 (E_RNA) where: Base-Base interactions energy: -481.917 where: short stacking energy: -197.900 Base-Backbone interact. energy: 2.983 local terms energy: -197.637942 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1091.959620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.959620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.906566 (E_RNA) where: Base-Base interactions energy: -752.233 where: short stacking energy: -327.067 Base-Backbone interact. energy: -0.048 local terms energy: -340.625518 where: bonds (distance) C4'-P energy: -62.088 bonds (distance) P-C4' energy: -61.775 flat angles C4'-P-C4' energy: -69.802 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -100.325 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1068.440125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.440125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.325308 (E_RNA) where: Base-Base interactions energy: -759.686 where: short stacking energy: -303.920 Base-Backbone interact. energy: -0.075 local terms energy: -309.564492 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -63.911 flat angles P-C4'-P energy: -49.865 tors. eta vs tors. theta energy: -93.832 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1030.617009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.617009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.060736 (E_RNA) where: Base-Base interactions energy: -736.348 where: short stacking energy: -297.332 Base-Backbone interact. energy: -1.660 local terms energy: -293.053021 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -62.325 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -89.903 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1010.603213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.603213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.065959 (E_RNA) where: Base-Base interactions energy: -723.514 where: short stacking energy: -295.413 Base-Backbone interact. energy: -0.475 local terms energy: -287.077030 where: bonds (distance) C4'-P energy: -51.805 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -45.359 tors. eta vs tors. theta energy: -91.725 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -966.586320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.586320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.515674 (E_RNA) where: Base-Base interactions energy: -683.450 where: short stacking energy: -273.122 Base-Backbone interact. energy: -1.021 local terms energy: -283.044637 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -57.390 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -78.884 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -948.189319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.189319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.768264 (E_RNA) where: Base-Base interactions energy: -674.256 where: short stacking energy: -271.677 Base-Backbone interact. energy: 3.119 local terms energy: -277.631215 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -57.352 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -76.865 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -924.290740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.290740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.017322 (E_RNA) where: Base-Base interactions energy: -664.679 where: short stacking energy: -279.547 Base-Backbone interact. energy: -0.602 local terms energy: -259.735701 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -78.559 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -837.514640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.514640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.178415 (E_RNA) where: Base-Base interactions energy: -587.489 where: short stacking energy: -243.514 Base-Backbone interact. energy: -0.705 local terms energy: -249.984827 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -57.701 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -59.953 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -674.646827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.646827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.896166 (E_RNA) where: Base-Base interactions energy: -448.120 where: short stacking energy: -183.156 Base-Backbone interact. energy: -1.457 local terms energy: -228.318770 where: bonds (distance) C4'-P energy: -50.334 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -714.217734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.217734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.443471 (E_RNA) where: Base-Base interactions energy: -502.586 where: short stacking energy: -203.472 Base-Backbone interact. energy: -0.812 local terms energy: -215.045189 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -53.421 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1074.276691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.276691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.042250 (E_RNA) where: Base-Base interactions energy: -744.700 where: short stacking energy: -325.801 Base-Backbone interact. energy: 1.746 local terms energy: -332.087806 where: bonds (distance) C4'-P energy: -59.020 bonds (distance) P-C4' energy: -63.815 flat angles C4'-P-C4' energy: -64.637 flat angles P-C4'-P energy: -46.635 tors. eta vs tors. theta energy: -97.981 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1065.777882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.777882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.013201 (E_RNA) where: Base-Base interactions energy: -763.162 where: short stacking energy: -323.810 Base-Backbone interact. energy: -0.913 local terms energy: -301.938685 where: bonds (distance) C4'-P energy: -58.288 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -60.877 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -93.172 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1051.503861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.503861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.833793 (E_RNA) where: Base-Base interactions energy: -756.442 where: short stacking energy: -310.204 Base-Backbone interact. energy: -1.364 local terms energy: -294.027862 where: bonds (distance) C4'-P energy: -53.385 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -44.790 tors. eta vs tors. theta energy: -94.249 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -990.137308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.137308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.557957 (E_RNA) where: Base-Base interactions energy: -711.842 where: short stacking energy: -293.555 Base-Backbone interact. energy: -0.419 local terms energy: -278.296978 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -56.899 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -93.037 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1001.631009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.631009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.111229 (E_RNA) where: Base-Base interactions energy: -709.808 where: short stacking energy: -294.268 Base-Backbone interact. energy: -0.965 local terms energy: -292.338187 where: bonds (distance) C4'-P energy: -55.641 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -66.962 flat angles P-C4'-P energy: -41.044 tors. eta vs tors. theta energy: -88.473 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -949.973879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.973879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.921048 (E_RNA) where: Base-Base interactions energy: -655.427 where: short stacking energy: -263.792 Base-Backbone interact. energy: -0.791 local terms energy: -294.702967 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -63.547 flat angles P-C4'-P energy: -48.941 tors. eta vs tors. theta energy: -75.687 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -902.768116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.768116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.521467 (E_RNA) where: Base-Base interactions energy: -652.758 where: short stacking energy: -262.553 Base-Backbone interact. energy: -0.355 local terms energy: -250.407918 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -81.616 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -831.462679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.462679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.679244 (E_RNA) where: Base-Base interactions energy: -566.769 where: short stacking energy: -220.881 Base-Backbone interact. energy: -1.946 local terms energy: -262.964434 where: bonds (distance) C4'-P energy: -52.575 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -62.498 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -693.288039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.288039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.553703 (E_RNA) where: Base-Base interactions energy: -477.557 where: short stacking energy: -190.494 Base-Backbone interact. energy: 0.286 local terms energy: -221.283069 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -731.538508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.538508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.438539 (E_RNA) where: Base-Base interactions energy: -527.663 where: short stacking energy: -216.822 Base-Backbone interact. energy: -1.082 local terms energy: -205.693545 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -60.161 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1092.300597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.300597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.396528 (E_RNA) where: Base-Base interactions energy: -770.348 where: short stacking energy: -316.088 Base-Backbone interact. energy: -0.738 local terms energy: -323.310360 where: bonds (distance) C4'-P energy: -53.634 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -67.017 flat angles P-C4'-P energy: -45.845 tors. eta vs tors. theta energy: -99.619 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1071.118188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.118188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.408641 (E_RNA) where: Base-Base interactions energy: -752.982 where: short stacking energy: -330.080 Base-Backbone interact. energy: -0.231 local terms energy: -318.196090 where: bonds (distance) C4'-P energy: -59.407 bonds (distance) P-C4' energy: -62.187 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -44.833 tors. eta vs tors. theta energy: -97.436 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1053.891799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.891799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.675881 (E_RNA) where: Base-Base interactions energy: -747.055 where: short stacking energy: -316.592 Base-Backbone interact. energy: -0.070 local terms energy: -307.550749 where: bonds (distance) C4'-P energy: -57.198 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -41.551 tors. eta vs tors. theta energy: -93.417 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -988.627790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.627790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.290518 (E_RNA) where: Base-Base interactions energy: -707.286 where: short stacking energy: -285.225 Base-Backbone interact. energy: -1.795 local terms energy: -280.209074 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -54.472 flat angles C4'-P-C4' energy: -62.246 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -87.660 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1006.697242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.697242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.082383 (E_RNA) where: Base-Base interactions energy: -720.134 where: short stacking energy: -299.794 Base-Backbone interact. energy: 0.077 local terms energy: -287.025290 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -59.606 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -90.677 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -957.309412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.309412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.695524 (E_RNA) where: Base-Base interactions energy: -690.978 where: short stacking energy: -295.942 Base-Backbone interact. energy: -0.477 local terms energy: -266.240410 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -58.088 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -82.425 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -891.884397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.884397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.043561 (E_RNA) where: Base-Base interactions energy: -627.744 where: short stacking energy: -259.987 Base-Backbone interact. energy: -1.635 local terms energy: -263.665258 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -60.805 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -70.888 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -827.710566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.710566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.950767 (E_RNA) where: Base-Base interactions energy: -581.922 where: short stacking energy: -233.726 Base-Backbone interact. energy: 0.419 local terms energy: -246.447945 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -64.449 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -724.782559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.782559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.389113 (E_RNA) where: Base-Base interactions energy: -522.814 where: short stacking energy: -217.074 Base-Backbone interact. energy: 6.721 local terms energy: -211.295693 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -705.770641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.770641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.235740 (E_RNA) where: Base-Base interactions energy: -516.773 where: short stacking energy: -201.618 Base-Backbone interact. energy: -1.033 local terms energy: -192.429351 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1070.598090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.598090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.966027 (E_RNA) where: Base-Base interactions energy: -766.951 where: short stacking energy: -316.312 Base-Backbone interact. energy: -0.287 local terms energy: -303.728156 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -46.411 tors. eta vs tors. theta energy: -94.242 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1076.260558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.260558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.865347 (E_RNA) where: Base-Base interactions energy: -756.788 where: short stacking energy: -324.320 Base-Backbone interact. energy: -0.148 local terms energy: -319.929375 where: bonds (distance) C4'-P energy: -61.313 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -60.994 flat angles P-C4'-P energy: -44.620 tors. eta vs tors. theta energy: -95.127 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1035.897246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.897246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.156931 (E_RNA) where: Base-Base interactions energy: -736.415 where: short stacking energy: -302.276 Base-Backbone interact. energy: -0.133 local terms energy: -299.608595 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -61.343 flat angles P-C4'-P energy: -47.174 tors. eta vs tors. theta energy: -87.467 Dist. restrs. and SS energy: 0.260 (S_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: 179 Temperature: 1.050000 Total energy: -994.410671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.410671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.979017 (E_RNA) where: Base-Base interactions energy: -703.501 where: short stacking energy: -289.105 Base-Backbone interact. energy: -0.796 local terms energy: -290.682174 where: bonds (distance) C4'-P energy: -54.644 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -87.605 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -993.884114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.884114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.391190 (E_RNA) where: Base-Base interactions energy: -714.739 where: short stacking energy: -291.707 Base-Backbone interact. energy: -0.517 local terms energy: -279.134469 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -65.653 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -82.505 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -959.114282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.114282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.210496 (E_RNA) where: Base-Base interactions energy: -678.271 where: short stacking energy: -292.339 Base-Backbone interact. energy: -0.103 local terms energy: -280.836506 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -90.293 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -916.790450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.790450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.658874 (E_RNA) where: Base-Base interactions energy: -655.321 where: short stacking energy: -266.368 Base-Backbone interact. energy: 2.641 local terms energy: -264.978702 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -57.113 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -69.612 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -814.827699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.827699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.925725 (E_RNA) where: Base-Base interactions energy: -552.755 where: short stacking energy: -240.996 Base-Backbone interact. energy: -0.506 local terms energy: -263.665483 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -81.499 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -712.929528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.929528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.816151 (E_RNA) where: Base-Base interactions energy: -496.519 where: short stacking energy: -206.097 Base-Backbone interact. energy: -0.878 local terms energy: -219.418997 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -683.448727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.448727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.957424 (E_RNA) where: Base-Base interactions energy: -490.798 where: short stacking energy: -190.756 Base-Backbone interact. energy: -2.773 local terms energy: -195.386183 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1077.052223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.052223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.544391 (E_RNA) where: Base-Base interactions energy: -760.163 where: short stacking energy: -322.281 Base-Backbone interact. energy: 0.875 local terms energy: -318.255984 where: bonds (distance) C4'-P energy: -58.733 bonds (distance) P-C4' energy: -59.688 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -47.225 tors. eta vs tors. theta energy: -91.674 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1059.199551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.199551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.881427 (E_RNA) where: Base-Base interactions energy: -741.837 where: short stacking energy: -323.106 Base-Backbone interact. energy: -0.292 local terms energy: -317.752636 where: bonds (distance) C4'-P energy: -63.562 bonds (distance) P-C4' energy: -56.113 flat angles C4'-P-C4' energy: -62.613 flat angles P-C4'-P energy: -44.125 tors. eta vs tors. theta energy: -91.339 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1050.125259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.125259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.569747 (E_RNA) where: Base-Base interactions energy: -725.087 where: short stacking energy: -302.687 Base-Backbone interact. energy: -0.598 local terms energy: -324.884569 where: bonds (distance) C4'-P energy: -56.453 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -71.082 flat angles P-C4'-P energy: -48.870 tors. eta vs tors. theta energy: -94.186 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -990.527036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.527036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.900850 (E_RNA) where: Base-Base interactions energy: -720.720 where: short stacking energy: -294.834 Base-Backbone interact. energy: 3.481 local terms energy: -273.661655 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -62.645 flat angles P-C4'-P energy: -40.967 tors. eta vs tors. theta energy: -83.102 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -997.043878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.043878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.589404 (E_RNA) where: Base-Base interactions energy: -727.301 where: short stacking energy: -316.450 Base-Backbone interact. energy: -0.130 local terms energy: -270.157955 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -99.662 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -961.930903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.930903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.155190 (E_RNA) where: Base-Base interactions energy: -682.737 where: short stacking energy: -288.214 Base-Backbone interact. energy: -0.301 local terms energy: -279.117604 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -54.686 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -88.641 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -900.456373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.456373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.312827 (E_RNA) where: Base-Base interactions energy: -636.647 where: short stacking energy: -270.034 Base-Backbone interact. energy: -1.120 local terms energy: -263.545481 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -77.050 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -825.978556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.978556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.433853 (E_RNA) where: Base-Base interactions energy: -567.086 where: short stacking energy: -235.767 Base-Backbone interact. energy: -0.508 local terms energy: -258.840721 where: bonds (distance) C4'-P energy: -54.105 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -62.890 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -777.798529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.798529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.524854 (E_RNA) where: Base-Base interactions energy: -562.430 where: short stacking energy: -211.165 Base-Backbone interact. energy: 2.271 local terms energy: -219.365171 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -702.877866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.877866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.296069 (E_RNA) where: Base-Base interactions energy: -489.555 where: short stacking energy: -205.150 Base-Backbone interact. energy: -0.510 local terms energy: -217.230692 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -54.644 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1081.917068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.917068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.125313 (E_RNA) where: Base-Base interactions energy: -758.331 where: short stacking energy: -321.067 Base-Backbone interact. energy: -0.065 local terms energy: -323.729308 where: bonds (distance) C4'-P energy: -61.299 bonds (distance) P-C4' energy: -59.468 flat angles C4'-P-C4' energy: -65.048 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -98.676 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1057.108748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.108748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.369834 (E_RNA) where: Base-Base interactions energy: -756.499 where: short stacking energy: -323.664 Base-Backbone interact. energy: -0.636 local terms energy: -300.234536 where: bonds (distance) C4'-P energy: -59.207 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -60.544 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -96.784 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1046.482894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.482894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.850382 (E_RNA) where: Base-Base interactions energy: -737.932 where: short stacking energy: -301.586 Base-Backbone interact. energy: 0.099 local terms energy: -309.017796 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -57.702 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -51.275 tors. eta vs tors. theta energy: -89.936 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1045.562949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.562949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.081326 (E_RNA) where: Base-Base interactions energy: -724.064 where: short stacking energy: -308.349 Base-Backbone interact. energy: -1.200 local terms energy: -320.817492 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -67.751 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -100.343 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -957.764837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.764837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.870899 (E_RNA) where: Base-Base interactions energy: -657.360 where: short stacking energy: -284.202 Base-Backbone interact. energy: -0.181 local terms energy: -301.329525 where: bonds (distance) C4'-P energy: -56.301 bonds (distance) P-C4' energy: -62.315 flat angles C4'-P-C4' energy: -61.112 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -88.359 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -975.156685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.156685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.946747 (E_RNA) where: Base-Base interactions energy: -702.360 where: short stacking energy: -290.336 Base-Backbone interact. energy: -0.836 local terms energy: -272.750842 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -87.822 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -905.480886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.480886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.852407 (E_RNA) where: Base-Base interactions energy: -640.409 where: short stacking energy: -252.388 Base-Backbone interact. energy: 2.616 local terms energy: -268.059552 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -55.628 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -76.698 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -852.762992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.762992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.412473 (E_RNA) where: Base-Base interactions energy: -601.676 where: short stacking energy: -253.662 Base-Backbone interact. energy: -0.494 local terms energy: -251.242328 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -75.958 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -740.601898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.601898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.867104 (E_RNA) where: Base-Base interactions energy: -531.220 where: short stacking energy: -197.503 Base-Backbone interact. energy: 5.113 local terms energy: -219.759744 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -53.697 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -704.832553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.832553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.260702 (E_RNA) where: Base-Base interactions energy: -483.282 where: short stacking energy: -202.229 Base-Backbone interact. energy: -0.756 local terms energy: -223.222693 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -54.721 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1084.180552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.180552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.869067 (E_RNA) where: Base-Base interactions energy: -762.939 where: short stacking energy: -313.706 Base-Backbone interact. energy: 1.273 local terms energy: -323.203391 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -56.998 flat angles C4'-P-C4' energy: -63.979 flat angles P-C4'-P energy: -50.081 tors. eta vs tors. theta energy: -97.832 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1065.239050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.239050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.348569 (E_RNA) where: Base-Base interactions energy: -752.727 where: short stacking energy: -324.768 Base-Backbone interact. energy: -0.911 local terms energy: -311.710039 where: bonds (distance) C4'-P energy: -56.977 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -67.238 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -98.012 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1042.975548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.975548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.494300 (E_RNA) where: Base-Base interactions energy: -725.889 where: short stacking energy: -288.659 Base-Backbone interact. energy: -1.112 local terms energy: -316.494108 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -58.081 flat angles C4'-P-C4' energy: -67.310 flat angles P-C4'-P energy: -43.694 tors. eta vs tors. theta energy: -91.602 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1013.534303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.534303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.083107 (E_RNA) where: Base-Base interactions energy: -719.254 where: short stacking energy: -308.537 Base-Backbone interact. energy: -0.331 local terms energy: -294.498554 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -60.244 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -99.295 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -975.475045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.475045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.607657 (E_RNA) where: Base-Base interactions energy: -704.420 where: short stacking energy: -295.613 Base-Backbone interact. energy: -0.401 local terms energy: -270.786932 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -49.360 tors. eta vs tors. theta energy: -82.595 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -946.677433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.677433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.385553 (E_RNA) where: Base-Base interactions energy: -664.302 where: short stacking energy: -277.129 Base-Backbone interact. energy: -1.052 local terms energy: -282.032131 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -45.758 tors. eta vs tors. theta energy: -78.863 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -909.883641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.883641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.114559 (E_RNA) where: Base-Base interactions energy: -642.464 where: short stacking energy: -277.125 Base-Backbone interact. energy: -0.448 local terms energy: -267.202881 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -56.078 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -77.845 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -851.544864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.544864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.465427 (E_RNA) where: Base-Base interactions energy: -593.511 where: short stacking energy: -248.288 Base-Backbone interact. energy: -1.532 local terms energy: -258.422555 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -64.048 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -61.502 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -713.750872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.750872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.361442 (E_RNA) where: Base-Base interactions energy: -485.749 where: short stacking energy: -207.029 Base-Backbone interact. energy: -0.717 local terms energy: -230.895811 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -62.787 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -689.603673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.603673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.648546 (E_RNA) where: Base-Base interactions energy: -501.824 where: short stacking energy: -195.874 Base-Backbone interact. energy: -1.138 local terms energy: -193.686591 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1098.393453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.393453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.796011 (E_RNA) where: Base-Base interactions energy: -761.856 where: short stacking energy: -318.163 Base-Backbone interact. energy: -1.267 local terms energy: -335.672682 where: bonds (distance) C4'-P energy: -60.681 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -65.096 flat angles P-C4'-P energy: -50.920 tors. eta vs tors. theta energy: -99.929 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1061.303772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.303772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.417416 (E_RNA) where: Base-Base interactions energy: -740.700 where: short stacking energy: -301.458 Base-Backbone interact. energy: -0.063 local terms energy: -320.653973 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -62.308 flat angles C4'-P-C4' energy: -65.279 flat angles P-C4'-P energy: -46.755 tors. eta vs tors. theta energy: -88.547 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1050.275123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.275123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.168413 (E_RNA) where: Base-Base interactions energy: -759.006 where: short stacking energy: -316.116 Base-Backbone interact. energy: -0.268 local terms energy: -291.894647 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -61.860 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -95.772 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1028.350071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.350071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.599293 (E_RNA) where: Base-Base interactions energy: -726.958 where: short stacking energy: -310.026 Base-Backbone interact. energy: -0.534 local terms energy: -301.107819 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -57.915 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -96.148 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -964.430780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.430780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.753218 (E_RNA) where: Base-Base interactions energy: -676.159 where: short stacking energy: -270.845 Base-Backbone interact. energy: -0.185 local terms energy: -288.409108 where: bonds (distance) C4'-P energy: -56.851 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -43.165 tors. eta vs tors. theta energy: -82.212 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -941.462554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.462554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.910805 (E_RNA) where: Base-Base interactions energy: -656.810 where: short stacking energy: -270.604 Base-Backbone interact. energy: 2.979 local terms energy: -288.079546 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -62.012 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -80.312 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -925.487892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.487892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.850163 (E_RNA) where: Base-Base interactions energy: -667.629 where: short stacking energy: -257.528 Base-Backbone interact. energy: -1.185 local terms energy: -258.036255 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -54.118 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -80.462 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -738.319608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.319608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.542106 (E_RNA) where: Base-Base interactions energy: -536.165 where: short stacking energy: -215.675 Base-Backbone interact. energy: -0.010 local terms energy: -204.366892 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -791.876729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.876729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.551727 (E_RNA) where: Base-Base interactions energy: -565.005 where: short stacking energy: -237.401 Base-Backbone interact. energy: -0.371 local terms energy: -227.175701 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -56.563 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -62.160 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -732.423768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.423768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.341385 (E_RNA) where: Base-Base interactions energy: -520.417 where: short stacking energy: -202.810 Base-Backbone interact. energy: 4.596 local terms energy: -219.520323 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1083.372139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.372139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.641345 (E_RNA) where: Base-Base interactions energy: -742.008 where: short stacking energy: -311.171 Base-Backbone interact. energy: -0.076 local terms energy: -341.557506 where: bonds (distance) C4'-P energy: -66.180 bonds (distance) P-C4' energy: -59.219 flat angles C4'-P-C4' energy: -68.266 flat angles P-C4'-P energy: -54.329 tors. eta vs tors. theta energy: -93.564 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1058.070907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.070907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.558019 (E_RNA) where: Base-Base interactions energy: -758.103 where: short stacking energy: -312.525 Base-Backbone interact. energy: -1.113 local terms energy: -299.341460 where: bonds (distance) C4'-P energy: -56.651 bonds (distance) P-C4' energy: -59.307 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -83.804 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1041.677435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.677435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.767783 (E_RNA) where: Base-Base interactions energy: -741.702 where: short stacking energy: -315.137 Base-Backbone interact. energy: -0.557 local terms energy: -300.508421 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -60.096 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -93.561 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1010.715046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.715046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.116331 (E_RNA) where: Base-Base interactions energy: -709.365 where: short stacking energy: -291.745 Base-Backbone interact. energy: -0.768 local terms energy: -300.983219 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -57.615 flat angles C4'-P-C4' energy: -65.465 flat angles P-C4'-P energy: -41.136 tors. eta vs tors. theta energy: -82.323 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -965.912963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.912963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.074920 (E_RNA) where: Base-Base interactions energy: -691.083 where: short stacking energy: -270.825 Base-Backbone interact. energy: -1.033 local terms energy: -273.958495 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -83.157 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -951.798319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.798319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.264620 (E_RNA) where: Base-Base interactions energy: -680.251 where: short stacking energy: -280.116 Base-Backbone interact. energy: -0.665 local terms energy: -271.349433 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -56.200 flat angles C4'-P-C4' energy: -57.058 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -83.750 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -975.035740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.035740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.517467 (E_RNA) where: Base-Base interactions energy: -697.980 where: short stacking energy: -280.525 Base-Backbone interact. energy: -2.453 local terms energy: -275.083833 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -44.219 tors. eta vs tors. theta energy: -80.891 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -733.924534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.924534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.293408 (E_RNA) where: Base-Base interactions energy: -503.709 where: short stacking energy: -209.604 Base-Backbone interact. energy: -1.029 local terms energy: -232.554718 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -792.825528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.825528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.793019 (E_RNA) where: Base-Base interactions energy: -551.443 where: short stacking energy: -216.920 Base-Backbone interact. energy: 0.867 local terms energy: -244.216419 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -70.505 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -678.733535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.733535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.912021 (E_RNA) where: Base-Base interactions energy: -465.295 where: short stacking energy: -195.044 Base-Backbone interact. energy: -0.169 local terms energy: -218.448928 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1096.429377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.429377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.961917 (E_RNA) where: Base-Base interactions energy: -774.042 where: short stacking energy: -321.581 Base-Backbone interact. energy: 0.201 local terms energy: -323.120560 where: bonds (distance) C4'-P energy: -60.831 bonds (distance) P-C4' energy: -57.682 flat angles C4'-P-C4' energy: -63.816 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -97.479 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1048.981117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.981117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.419104 (E_RNA) where: Base-Base interactions energy: -728.751 where: short stacking energy: -288.706 Base-Backbone interact. energy: -0.531 local terms energy: -320.137273 where: bonds (distance) C4'-P energy: -59.909 bonds (distance) P-C4' energy: -62.765 flat angles C4'-P-C4' energy: -62.357 flat angles P-C4'-P energy: -44.609 tors. eta vs tors. theta energy: -90.498 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1030.656498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.656498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.529466 (E_RNA) where: Base-Base interactions energy: -748.443 where: short stacking energy: -291.804 Base-Backbone interact. energy: -0.448 local terms energy: -282.638652 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -66.883 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -81.892 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1007.478172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.478172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.939134 (E_RNA) where: Base-Base interactions energy: -698.025 where: short stacking energy: -300.678 Base-Backbone interact. energy: -0.445 local terms energy: -309.469353 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -60.448 flat angles C4'-P-C4' energy: -60.597 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -93.201 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1004.825972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.825972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.523516 (E_RNA) where: Base-Base interactions energy: -712.083 where: short stacking energy: -294.136 Base-Backbone interact. energy: -0.289 local terms energy: -293.151714 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -41.400 tors. eta vs tors. theta energy: -91.295 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -945.351069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.351069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.839924 (E_RNA) where: Base-Base interactions energy: -669.878 where: short stacking energy: -286.342 Base-Backbone interact. energy: 1.590 local terms energy: -277.551278 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -79.285 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -935.467894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.467894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.242992 (E_RNA) where: Base-Base interactions energy: -666.140 where: short stacking energy: -288.240 Base-Backbone interact. energy: 1.634 local terms energy: -271.737431 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -82.925 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -817.803782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.803782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.120201 (E_RNA) where: Base-Base interactions energy: -572.185 where: short stacking energy: -230.785 Base-Backbone interact. energy: -0.782 local terms energy: -245.152927 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -59.994 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -691.457953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.457953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.766102 (E_RNA) where: Base-Base interactions energy: -498.107 where: short stacking energy: -195.993 Base-Backbone interact. energy: 4.288 local terms energy: -203.946735 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -664.478715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.478715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.816221 (E_RNA) where: Base-Base interactions energy: -452.384 where: short stacking energy: -182.910 Base-Backbone interact. energy: -0.017 local terms energy: -215.415327 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 3.338 (S_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: 186 Temperature: 0.900000 Total energy: -1081.894062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.894062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.143642 (E_RNA) where: Base-Base interactions energy: -741.843 where: short stacking energy: -321.401 Base-Backbone interact. energy: -0.549 local terms energy: -339.751738 where: bonds (distance) C4'-P energy: -62.303 bonds (distance) P-C4' energy: -64.268 flat angles C4'-P-C4' energy: -62.732 flat angles P-C4'-P energy: -51.760 tors. eta vs tors. theta energy: -98.689 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1055.638329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.638329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.283604 (E_RNA) where: Base-Base interactions energy: -724.395 where: short stacking energy: -304.253 Base-Backbone interact. energy: -0.861 local terms energy: -331.027951 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -62.367 flat angles C4'-P-C4' energy: -65.102 flat angles P-C4'-P energy: -52.896 tors. eta vs tors. theta energy: -97.166 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1043.458957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.458957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.512505 (E_RNA) where: Base-Base interactions energy: -741.634 where: short stacking energy: -323.712 Base-Backbone interact. energy: -1.539 local terms energy: -301.339710 where: bonds (distance) C4'-P energy: -54.034 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -70.348 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -92.047 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -984.671230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.671230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.879159 (E_RNA) where: Base-Base interactions energy: -713.361 where: short stacking energy: -277.485 Base-Backbone interact. energy: 1.406 local terms energy: -272.924701 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -59.869 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -966.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.089060 (E_RNA) where: Base-Base interactions energy: -693.840 where: short stacking energy: -288.107 Base-Backbone interact. energy: -1.009 local terms energy: -272.239972 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -59.458 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -82.544 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -968.321192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.321192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.511457 (E_RNA) where: Base-Base interactions energy: -706.765 where: short stacking energy: -286.889 Base-Backbone interact. energy: 0.432 local terms energy: -262.178997 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -57.782 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -88.327 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -936.080881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.080881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.950978 (E_RNA) where: Base-Base interactions energy: -667.491 where: short stacking energy: -278.473 Base-Backbone interact. energy: -1.180 local terms energy: -268.280180 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -58.033 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -71.921 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -809.986454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.986454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.480459 (E_RNA) where: Base-Base interactions energy: -577.982 where: short stacking energy: -231.305 Base-Backbone interact. energy: -1.235 local terms energy: -231.263630 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -60.332 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -713.864468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.864468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.778354 (E_RNA) where: Base-Base interactions energy: -494.319 where: short stacking energy: -180.209 Base-Backbone interact. energy: 0.658 local terms energy: -224.117383 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -56.964 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -687.768124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.768124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.544093 (E_RNA) where: Base-Base interactions energy: -462.388 where: short stacking energy: -196.023 Base-Backbone interact. energy: -0.576 local terms energy: -227.579678 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1077.388690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.388690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.565407 (E_RNA) where: Base-Base interactions energy: -750.425 where: short stacking energy: -317.229 Base-Backbone interact. energy: -0.204 local terms energy: -327.936840 where: bonds (distance) C4'-P energy: -57.865 bonds (distance) P-C4' energy: -64.881 flat angles C4'-P-C4' energy: -63.750 flat angles P-C4'-P energy: -49.160 tors. eta vs tors. theta energy: -92.280 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1069.883050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.883050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.077370 (E_RNA) where: Base-Base interactions energy: -759.756 where: short stacking energy: -321.702 Base-Backbone interact. energy: -1.300 local terms energy: -309.021312 where: bonds (distance) C4'-P energy: -59.003 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -41.778 tors. eta vs tors. theta energy: -94.477 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1045.153579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.153579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.402017 (E_RNA) where: Base-Base interactions energy: -730.925 where: short stacking energy: -304.620 Base-Backbone interact. energy: -0.869 local terms energy: -313.607697 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -62.224 flat angles C4'-P-C4' energy: -64.068 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -94.857 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -986.780254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.780254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.006460 (E_RNA) where: Base-Base interactions energy: -700.250 where: short stacking energy: -274.990 Base-Backbone interact. energy: 0.298 local terms energy: -287.054912 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -61.439 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -84.901 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -990.728021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.728021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.815541 (E_RNA) where: Base-Base interactions energy: -706.781 where: short stacking energy: -278.039 Base-Backbone interact. energy: -1.988 local terms energy: -282.045712 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -61.599 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -83.169 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -950.247253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.247253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.760659 (E_RNA) where: Base-Base interactions energy: -667.906 where: short stacking energy: -275.299 Base-Backbone interact. energy: -0.824 local terms energy: -282.030627 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -58.705 flat angles C4'-P-C4' energy: -62.863 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -83.798 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -945.770042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.770042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.067665 (E_RNA) where: Base-Base interactions energy: -665.694 where: short stacking energy: -257.470 Base-Backbone interact. energy: -1.551 local terms energy: -278.822334 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -62.248 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -77.316 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -814.322027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.322027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.931583 (E_RNA) where: Base-Base interactions energy: -576.678 where: short stacking energy: -237.818 Base-Backbone interact. energy: -0.780 local terms energy: -237.473440 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -64.336 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -721.892130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.892130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.309571 (E_RNA) where: Base-Base interactions energy: -492.847 where: short stacking energy: -204.906 Base-Backbone interact. energy: 0.285 local terms energy: -233.748072 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -55.595 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -673.525513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.525513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.916922 (E_RNA) where: Base-Base interactions energy: -466.108 where: short stacking energy: -174.915 Base-Backbone interact. energy: 0.615 local terms energy: -211.424331 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1082.520250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.520250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.834559 (E_RNA) where: Base-Base interactions energy: -776.475 where: short stacking energy: -310.118 Base-Backbone interact. energy: -0.766 local terms energy: -305.593276 where: bonds (distance) C4'-P energy: -59.812 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -46.472 tors. eta vs tors. theta energy: -91.391 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1060.974333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.974333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.680580 (E_RNA) where: Base-Base interactions energy: -745.627 where: short stacking energy: -305.162 Base-Backbone interact. energy: -0.636 local terms energy: -315.417854 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -63.264 flat angles P-C4'-P energy: -43.292 tors. eta vs tors. theta energy: -94.111 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1046.100423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.100423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.710526 (E_RNA) where: Base-Base interactions energy: -745.219 where: short stacking energy: -320.122 Base-Backbone interact. energy: -0.382 local terms energy: -301.110244 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -60.062 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -101.182 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -976.564738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.564738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.160960 (E_RNA) where: Base-Base interactions energy: -679.993 where: short stacking energy: -276.748 Base-Backbone interact. energy: -1.082 local terms energy: -296.085877 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -60.914 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -46.231 tors. eta vs tors. theta energy: -79.623 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -989.881306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.881306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.044517 (E_RNA) where: Base-Base interactions energy: -708.206 where: short stacking energy: -279.655 Base-Backbone interact. energy: -1.041 local terms energy: -280.797903 where: bonds (distance) C4'-P energy: -62.699 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -57.937 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -81.476 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -955.192734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.192734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.502481 (E_RNA) where: Base-Base interactions energy: -690.111 where: short stacking energy: -296.195 Base-Backbone interact. energy: -0.916 local terms energy: -264.475960 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -80.518 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -941.393443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.393443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.075093 (E_RNA) where: Base-Base interactions energy: -681.243 where: short stacking energy: -286.603 Base-Backbone interact. energy: 2.881 local terms energy: -263.712575 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -60.861 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -77.031 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -841.842912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.842912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.293238 (E_RNA) where: Base-Base interactions energy: -599.784 where: short stacking energy: -234.579 Base-Backbone interact. energy: -0.623 local terms energy: -241.886152 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -70.925 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -706.211454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.211454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.103814 (E_RNA) where: Base-Base interactions energy: -492.813 where: short stacking energy: -202.582 Base-Backbone interact. energy: -0.323 local terms energy: -218.967820 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -676.444138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.444138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.263293 (E_RNA) where: Base-Base interactions energy: -468.115 where: short stacking energy: -194.548 Base-Backbone interact. energy: -1.116 local terms energy: -210.032693 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1066.538107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.538107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.037168 (E_RNA) where: Base-Base interactions energy: -759.738 where: short stacking energy: -319.433 Base-Backbone interact. energy: -0.673 local terms energy: -306.626003 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -55.142 flat angles C4'-P-C4' energy: -60.939 flat angles P-C4'-P energy: -51.457 tors. eta vs tors. theta energy: -89.323 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1053.261757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.261757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.134428 (E_RNA) where: Base-Base interactions energy: -744.974 where: short stacking energy: -322.426 Base-Backbone interact. energy: -0.530 local terms energy: -308.629988 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -66.002 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -94.888 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1062.420000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.420000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.085421 (E_RNA) where: Base-Base interactions energy: -766.867 where: short stacking energy: -315.255 Base-Backbone interact. energy: -0.552 local terms energy: -295.666081 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -60.198 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -85.600 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1008.940796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.940796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.329297 (E_RNA) where: Base-Base interactions energy: -700.136 where: short stacking energy: -285.418 Base-Backbone interact. energy: -1.141 local terms energy: -308.052021 where: bonds (distance) C4'-P energy: -61.652 bonds (distance) P-C4' energy: -62.292 flat angles C4'-P-C4' energy: -59.533 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -86.895 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -954.370401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.370401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.357043 (E_RNA) where: Base-Base interactions energy: -666.507 where: short stacking energy: -289.299 Base-Backbone interact. energy: -1.256 local terms energy: -287.594001 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -60.778 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -81.816 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -973.942381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.942381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.118092 (E_RNA) where: Base-Base interactions energy: -691.549 where: short stacking energy: -290.787 Base-Backbone interact. energy: -0.864 local terms energy: -281.704965 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -90.854 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -919.448267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.448267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.046477 (E_RNA) where: Base-Base interactions energy: -657.071 where: short stacking energy: -284.696 Base-Backbone interact. energy: 2.094 local terms energy: -265.069062 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -81.835 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -823.157172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.157172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.751872 (E_RNA) where: Base-Base interactions energy: -581.869 where: short stacking energy: -246.970 Base-Backbone interact. energy: 0.100 local terms energy: -241.983113 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -66.213 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -686.050280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.050280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.537540 (E_RNA) where: Base-Base interactions energy: -495.061 where: short stacking energy: -185.392 Base-Backbone interact. energy: 0.266 local terms energy: -194.743149 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -684.360970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.360970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.823892 (E_RNA) where: Base-Base interactions energy: -476.009 where: short stacking energy: -195.767 Base-Backbone interact. energy: 0.747 local terms energy: -212.561939 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1055.168887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.168887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.445022 (E_RNA) where: Base-Base interactions energy: -738.639 where: short stacking energy: -294.763 Base-Backbone interact. energy: -0.972 local terms energy: -315.834544 where: bonds (distance) C4'-P energy: -54.770 bonds (distance) P-C4' energy: -62.436 flat angles C4'-P-C4' energy: -63.091 flat angles P-C4'-P energy: -49.190 tors. eta vs tors. theta energy: -86.348 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1064.462332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.462332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.953842 (E_RNA) where: Base-Base interactions energy: -760.495 where: short stacking energy: -311.710 Base-Backbone interact. energy: -1.585 local terms energy: -302.873837 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -60.384 flat angles P-C4'-P energy: -45.253 tors. eta vs tors. theta energy: -90.383 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1037.053128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.053128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.548625 (E_RNA) where: Base-Base interactions energy: -738.238 where: short stacking energy: -312.244 Base-Backbone interact. energy: -0.907 local terms energy: -298.403229 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -63.540 flat angles P-C4'-P energy: -45.915 tors. eta vs tors. theta energy: -84.257 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -993.811445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.811445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.598412 (E_RNA) where: Base-Base interactions energy: -719.397 where: short stacking energy: -287.461 Base-Backbone interact. energy: -0.272 local terms energy: -274.929380 where: bonds (distance) C4'-P energy: -55.253 bonds (distance) P-C4' energy: -58.725 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -77.651 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -990.111122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.111122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.600513 (E_RNA) where: Base-Base interactions energy: -678.794 where: short stacking energy: -297.499 Base-Backbone interact. energy: -0.780 local terms energy: -311.026919 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -66.940 flat angles P-C4'-P energy: -46.428 tors. eta vs tors. theta energy: -91.057 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -928.415766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.415766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.567960 (E_RNA) where: Base-Base interactions energy: -660.329 where: short stacking energy: -259.469 Base-Backbone interact. energy: 0.710 local terms energy: -268.948651 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -59.206 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -72.393 Dist. restrs. and SS energy: 0.152 (S_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: 190 Temperature: 1.200000 Total energy: -908.066678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.066678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.009310 (E_RNA) where: Base-Base interactions energy: -652.251 where: short stacking energy: -247.010 Base-Backbone interact. energy: -0.584 local terms energy: -256.173848 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -71.484 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -830.501212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.501212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.166858 (E_RNA) where: Base-Base interactions energy: -574.925 where: short stacking energy: -229.677 Base-Backbone interact. energy: -1.088 local terms energy: -255.154038 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -58.741 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -60.979 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -706.769735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.769735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.430442 (E_RNA) where: Base-Base interactions energy: -507.726 where: short stacking energy: -204.937 Base-Backbone interact. energy: -0.542 local terms energy: -201.163298 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -705.823697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.823697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.761944 (E_RNA) where: Base-Base interactions energy: -512.052 where: short stacking energy: -199.559 Base-Backbone interact. energy: 4.807 local terms energy: -199.516247 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1067.915314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.915314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.442787 (E_RNA) where: Base-Base interactions energy: -732.878 where: short stacking energy: -319.008 Base-Backbone interact. energy: -0.101 local terms energy: -335.463714 where: bonds (distance) C4'-P energy: -59.955 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -63.641 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -97.989 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1073.116234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.116234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.547493 (E_RNA) where: Base-Base interactions energy: -758.565 where: short stacking energy: -320.127 Base-Backbone interact. energy: -1.922 local terms energy: -313.060581 where: bonds (distance) C4'-P energy: -53.828 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -71.793 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -93.306 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1042.829130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.829130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.974843 (E_RNA) where: Base-Base interactions energy: -740.634 where: short stacking energy: -323.690 Base-Backbone interact. energy: -0.045 local terms energy: -303.295787 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -94.064 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1006.950279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.950279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.103507 (E_RNA) where: Base-Base interactions energy: -701.403 where: short stacking energy: -293.060 Base-Backbone interact. energy: -1.457 local terms energy: -304.243498 where: bonds (distance) C4'-P energy: -61.683 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -65.284 flat angles P-C4'-P energy: -45.196 tors. eta vs tors. theta energy: -80.214 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -982.963731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.963731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.215814 (E_RNA) where: Base-Base interactions energy: -686.191 where: short stacking energy: -283.782 Base-Backbone interact. energy: -0.612 local terms energy: -296.412709 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -89.988 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -962.640216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.640216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.006479 (E_RNA) where: Base-Base interactions energy: -699.586 where: short stacking energy: -280.354 Base-Backbone interact. energy: -2.204 local terms energy: -261.216889 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -81.156 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -891.725698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.725698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.606395 (E_RNA) where: Base-Base interactions energy: -638.849 where: short stacking energy: -245.452 Base-Backbone interact. energy: -0.387 local terms energy: -253.370246 where: bonds (distance) C4'-P energy: -55.204 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -829.449103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.449103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.268692 (E_RNA) where: Base-Base interactions energy: -598.918 where: short stacking energy: -246.024 Base-Backbone interact. energy: -1.358 local terms energy: -229.992972 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -62.737 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -706.858588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.858588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.875366 (E_RNA) where: Base-Base interactions energy: -508.494 where: short stacking energy: -190.891 Base-Backbone interact. energy: 4.896 local terms energy: -208.277494 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -715.952379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.952379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.543297 (E_RNA) where: Base-Base interactions energy: -511.076 where: short stacking energy: -197.007 Base-Backbone interact. energy: -0.669 local terms energy: -204.798287 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1091.979775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.979775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.049133 (E_RNA) where: Base-Base interactions energy: -775.276 where: short stacking energy: -321.516 Base-Backbone interact. energy: -0.944 local terms energy: -315.828827 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -66.389 flat angles P-C4'-P energy: -50.719 tors. eta vs tors. theta energy: -90.958 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1071.338940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.338940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.413307 (E_RNA) where: Base-Base interactions energy: -749.808 where: short stacking energy: -306.182 Base-Backbone interact. energy: -0.739 local terms energy: -320.866513 where: bonds (distance) C4'-P energy: -54.177 bonds (distance) P-C4' energy: -64.116 flat angles C4'-P-C4' energy: -60.465 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -96.178 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1053.656272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.656272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.367788 (E_RNA) where: Base-Base interactions energy: -731.010 where: short stacking energy: -316.819 Base-Backbone interact. energy: -0.041 local terms energy: -323.316770 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -62.939 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -44.286 tors. eta vs tors. theta energy: -98.344 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1010.960581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.960581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.550064 (E_RNA) where: Base-Base interactions energy: -720.473 where: short stacking energy: -298.229 Base-Backbone interact. energy: -1.413 local terms energy: -289.664061 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -56.283 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -86.706 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -968.290020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.290020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.679820 (E_RNA) where: Base-Base interactions energy: -685.293 where: short stacking energy: -290.586 Base-Backbone interact. energy: -0.017 local terms energy: -287.369826 where: bonds (distance) C4'-P energy: -53.586 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -57.486 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -87.723 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -950.123288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.123288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.325381 (E_RNA) where: Base-Base interactions energy: -660.010 where: short stacking energy: -271.664 Base-Backbone interact. energy: -0.606 local terms energy: -289.709298 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -66.277 flat angles P-C4'-P energy: -44.563 tors. eta vs tors. theta energy: -74.223 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -834.457276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.457276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.246326 (E_RNA) where: Base-Base interactions energy: -591.445 where: short stacking energy: -263.873 Base-Backbone interact. energy: -1.400 local terms energy: -242.401633 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -79.962 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -890.101833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.101833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.848206 (E_RNA) where: Base-Base interactions energy: -635.290 where: short stacking energy: -253.387 Base-Backbone interact. energy: 1.053 local terms energy: -256.611287 where: bonds (distance) C4'-P energy: -57.199 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -68.615 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -758.811694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.811694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.711174 (E_RNA) where: Base-Base interactions energy: -525.704 where: short stacking energy: -208.484 Base-Backbone interact. energy: 0.232 local terms energy: -235.239329 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -57.512 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -694.589725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.589725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.523870 (E_RNA) where: Base-Base interactions energy: -482.526 where: short stacking energy: -198.336 Base-Backbone interact. energy: 1.894 local terms energy: -220.892159 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1077.955885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.955885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.573685 (E_RNA) where: Base-Base interactions energy: -761.834 where: short stacking energy: -312.898 Base-Backbone interact. energy: -1.477 local terms energy: -315.262841 where: bonds (distance) C4'-P energy: -62.569 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -65.127 flat angles P-C4'-P energy: -47.040 tors. eta vs tors. theta energy: -86.178 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1071.254763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.254763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.464735 (E_RNA) where: Base-Base interactions energy: -740.608 where: short stacking energy: -314.644 Base-Backbone interact. energy: -1.125 local terms energy: -329.731819 where: bonds (distance) C4'-P energy: -61.512 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -68.180 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -94.895 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1052.058469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.058469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.398657 (E_RNA) where: Base-Base interactions energy: -748.331 where: short stacking energy: -294.159 Base-Backbone interact. energy: -1.975 local terms energy: -302.092981 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -62.418 flat angles P-C4'-P energy: -41.694 tors. eta vs tors. theta energy: -92.558 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -995.771168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.771168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.209585 (E_RNA) where: Base-Base interactions energy: -711.245 where: short stacking energy: -285.182 Base-Backbone interact. energy: -2.408 local terms energy: -282.556173 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -58.240 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -83.554 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -959.904269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.904269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.747126 (E_RNA) where: Base-Base interactions energy: -683.908 where: short stacking energy: -272.751 Base-Backbone interact. energy: 0.258 local terms energy: -278.097075 where: bonds (distance) C4'-P energy: -59.482 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -85.663 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -940.228043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.228043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.742413 (E_RNA) where: Base-Base interactions energy: -673.430 where: short stacking energy: -271.322 Base-Backbone interact. energy: -0.316 local terms energy: -266.996273 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -64.293 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -78.337 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -905.824017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.824017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.958930 (E_RNA) where: Base-Base interactions energy: -647.537 where: short stacking energy: -261.757 Base-Backbone interact. energy: -0.274 local terms energy: -260.148280 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -73.373 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -901.604038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.604038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.939904 (E_RNA) where: Base-Base interactions energy: -638.319 where: short stacking energy: -250.794 Base-Backbone interact. energy: -1.960 local terms energy: -261.661044 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -76.553 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -772.708245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.708245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.618621 (E_RNA) where: Base-Base interactions energy: -544.303 where: short stacking energy: -218.468 Base-Backbone interact. energy: 0.063 local terms energy: -229.378470 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -683.675120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.675120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.268208 (E_RNA) where: Base-Base interactions energy: -496.916 where: short stacking energy: -202.878 Base-Backbone interact. energy: 0.703 local terms energy: -196.055405 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1082.031956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.031956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.649449 (E_RNA) where: Base-Base interactions energy: -760.495 where: short stacking energy: -325.232 Base-Backbone interact. energy: -0.179 local terms energy: -321.975093 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -65.224 flat angles P-C4'-P energy: -47.213 tors. eta vs tors. theta energy: -98.383 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1079.949917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.949917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.605802 (E_RNA) where: Base-Base interactions energy: -767.907 where: short stacking energy: -316.111 Base-Backbone interact. energy: -0.071 local terms energy: -312.627630 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -66.576 flat angles P-C4'-P energy: -49.585 tors. eta vs tors. theta energy: -91.294 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1048.272789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.272789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.478081 (E_RNA) where: Base-Base interactions energy: -736.288 where: short stacking energy: -301.836 Base-Backbone interact. energy: -0.171 local terms energy: -312.018192 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -57.080 flat angles C4'-P-C4' energy: -66.416 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -93.635 Dist. restrs. and SS energy: 0.205 (S_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: 194 Temperature: 1.050000 Total energy: -995.968870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.968870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.783194 (E_RNA) where: Base-Base interactions energy: -706.068 where: short stacking energy: -290.019 Base-Backbone interact. energy: -0.061 local terms energy: -290.653965 where: bonds (distance) C4'-P energy: -51.871 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -64.986 flat angles P-C4'-P energy: -44.235 tors. eta vs tors. theta energy: -79.574 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -973.915282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.915282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.638257 (E_RNA) where: Base-Base interactions energy: -678.398 where: short stacking energy: -281.522 Base-Backbone interact. energy: -2.277 local terms energy: -293.963010 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -62.899 flat angles P-C4'-P energy: -47.027 tors. eta vs tors. theta energy: -76.878 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -951.435722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.435722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.329595 (E_RNA) where: Base-Base interactions energy: -677.086 where: short stacking energy: -282.600 Base-Backbone interact. energy: -1.580 local terms energy: -273.664126 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -80.744 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -896.805792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.805792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.509035 (E_RNA) where: Base-Base interactions energy: -635.773 where: short stacking energy: -252.390 Base-Backbone interact. energy: -0.793 local terms energy: -260.943371 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -59.511 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -77.065 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -886.067305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.067305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.553501 (E_RNA) where: Base-Base interactions energy: -631.426 where: short stacking energy: -246.679 Base-Backbone interact. energy: -1.621 local terms energy: -253.506683 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -71.681 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -685.460650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.460650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.840663 (E_RNA) where: Base-Base interactions energy: -462.751 where: short stacking energy: -186.194 Base-Backbone interact. energy: 3.103 local terms energy: -237.193238 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 11.380 (S_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: 194 Temperature: 1.350000 Total energy: -759.037030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.037030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.569997 (E_RNA) where: Base-Base interactions energy: -532.477 where: short stacking energy: -215.625 Base-Backbone interact. energy: -1.015 local terms energy: -226.077949 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -56.925 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1082.086477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.086477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.456046 (E_RNA) where: Base-Base interactions energy: -756.300 where: short stacking energy: -328.900 Base-Backbone interact. energy: -0.496 local terms energy: -325.660151 where: bonds (distance) C4'-P energy: -58.336 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -68.674 flat angles P-C4'-P energy: -42.940 tors. eta vs tors. theta energy: -100.701 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1068.308084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.308084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.807259 (E_RNA) where: Base-Base interactions energy: -748.994 where: short stacking energy: -313.543 Base-Backbone interact. energy: -0.614 local terms energy: -319.199098 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -59.744 flat angles C4'-P-C4' energy: -61.716 flat angles P-C4'-P energy: -48.897 tors. eta vs tors. theta energy: -90.343 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1064.331739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.331739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.885689 (E_RNA) where: Base-Base interactions energy: -746.100 where: short stacking energy: -309.249 Base-Backbone interact. energy: -0.760 local terms energy: -318.025301 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -56.097 flat angles C4'-P-C4' energy: -65.610 flat angles P-C4'-P energy: -50.718 tors. eta vs tors. theta energy: -97.333 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -996.249500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.249500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.581901 (E_RNA) where: Base-Base interactions energy: -710.721 where: short stacking energy: -291.710 Base-Backbone interact. energy: -1.521 local terms energy: -284.340150 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -83.955 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -969.631914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.631914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.076878 (E_RNA) where: Base-Base interactions energy: -689.120 where: short stacking energy: -279.965 Base-Backbone interact. energy: -1.294 local terms energy: -279.663646 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -44.190 tors. eta vs tors. theta energy: -82.784 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -963.377218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.377218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.579232 (E_RNA) where: Base-Base interactions energy: -678.516 where: short stacking energy: -284.049 Base-Backbone interact. energy: 2.111 local terms energy: -287.174605 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -90.107 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -923.827122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.827122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.174920 (E_RNA) where: Base-Base interactions energy: -658.948 where: short stacking energy: -265.526 Base-Backbone interact. energy: -0.048 local terms energy: -265.178955 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -55.745 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -77.766 Dist. restrs. and SS energy: 0.348 (S_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: 195 Temperature: 1.250000 Total energy: -892.019760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.019760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.725620 (E_RNA) where: Base-Base interactions energy: -640.895 where: short stacking energy: -247.850 Base-Backbone interact. energy: 0.763 local terms energy: -252.593989 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -63.106 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -757.717601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.717601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.250359 (E_RNA) where: Base-Base interactions energy: -542.257 where: short stacking energy: -219.854 Base-Backbone interact. energy: 1.137 local terms energy: -221.130042 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -58.569 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -61.462 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -743.726071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.726071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.363241 (E_RNA) where: Base-Base interactions energy: -522.059 where: short stacking energy: -209.303 Base-Backbone interact. energy: 3.804 local terms energy: -226.107608 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -53.702 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1095.470868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.470868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.583504 (E_RNA) where: Base-Base interactions energy: -761.064 where: short stacking energy: -326.072 Base-Backbone interact. energy: -0.401 local terms energy: -334.118323 where: bonds (distance) C4'-P energy: -64.797 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -68.223 flat angles P-C4'-P energy: -51.978 tors. eta vs tors. theta energy: -92.951 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1059.194870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.194870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.556357 (E_RNA) where: Base-Base interactions energy: -734.531 where: short stacking energy: -310.803 Base-Backbone interact. energy: -0.503 local terms energy: -324.522822 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -58.387 flat angles C4'-P-C4' energy: -69.691 flat angles P-C4'-P energy: -45.088 tors. eta vs tors. theta energy: -100.272 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1061.246362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.246362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.036588 (E_RNA) where: Base-Base interactions energy: -749.590 where: short stacking energy: -316.220 Base-Backbone interact. energy: -0.424 local terms energy: -312.022840 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -61.515 flat angles P-C4'-P energy: -49.963 tors. eta vs tors. theta energy: -98.677 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -993.468263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.468263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.817696 (E_RNA) where: Base-Base interactions energy: -706.111 where: short stacking energy: -295.430 Base-Backbone interact. energy: 1.102 local terms energy: -288.808514 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -58.956 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -85.624 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -972.786816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.786816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.010685 (E_RNA) where: Base-Base interactions energy: -683.399 where: short stacking energy: -273.553 Base-Backbone interact. energy: -0.658 local terms energy: -288.953252 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -44.050 tors. eta vs tors. theta energy: -80.621 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -952.281783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.281783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.028616 (E_RNA) where: Base-Base interactions energy: -680.823 where: short stacking energy: -296.154 Base-Backbone interact. energy: -0.159 local terms energy: -272.046227 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -59.558 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -84.025 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -925.378484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.378484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.018983 (E_RNA) where: Base-Base interactions energy: -652.884 where: short stacking energy: -260.210 Base-Backbone interact. energy: -1.196 local terms energy: -271.939550 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -64.242 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -77.853 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -890.016732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.016732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.567813 (E_RNA) where: Base-Base interactions energy: -617.216 where: short stacking energy: -240.201 Base-Backbone interact. energy: -1.799 local terms energy: -271.552650 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -47.778 tors. eta vs tors. theta energy: -68.374 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -758.671061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.671061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.864258 (E_RNA) where: Base-Base interactions energy: -547.192 where: short stacking energy: -219.267 Base-Backbone interact. energy: -0.759 local terms energy: -211.913428 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -715.818940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.818940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.989061 (E_RNA) where: Base-Base interactions energy: -492.452 where: short stacking energy: -201.905 Base-Backbone interact. energy: -0.371 local terms energy: -225.166130 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -58.487 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1089.259948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.259948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.489057 (E_RNA) where: Base-Base interactions energy: -760.256 where: short stacking energy: -314.648 Base-Backbone interact. energy: -1.529 local terms energy: -327.704446 where: bonds (distance) C4'-P energy: -59.739 bonds (distance) P-C4' energy: -66.498 flat angles C4'-P-C4' energy: -64.744 flat angles P-C4'-P energy: -42.755 tors. eta vs tors. theta energy: -93.968 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1055.894845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.894845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.013684 (E_RNA) where: Base-Base interactions energy: -762.152 where: short stacking energy: -316.371 Base-Backbone interact. energy: -0.162 local terms energy: -294.700288 where: bonds (distance) C4'-P energy: -57.380 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -61.049 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -93.781 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1055.496138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.496138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.835591 (E_RNA) where: Base-Base interactions energy: -736.999 where: short stacking energy: -310.531 Base-Backbone interact. energy: -1.072 local terms energy: -317.764625 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -58.056 flat angles C4'-P-C4' energy: -68.743 flat angles P-C4'-P energy: -44.291 tors. eta vs tors. theta energy: -96.318 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -997.031266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.031266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.208187 (E_RNA) where: Base-Base interactions energy: -723.942 where: short stacking energy: -294.529 Base-Backbone interact. energy: -0.139 local terms energy: -273.127211 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -83.146 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -960.306167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.306167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.927390 (E_RNA) where: Base-Base interactions energy: -683.496 where: short stacking energy: -266.912 Base-Backbone interact. energy: 2.338 local terms energy: -279.769503 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -66.639 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -83.825 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -974.439668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.439668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.676361 (E_RNA) where: Base-Base interactions energy: -688.381 where: short stacking energy: -292.372 Base-Backbone interact. energy: 2.122 local terms energy: -288.417417 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -60.263 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -91.295 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -959.586576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.586576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.880341 (E_RNA) where: Base-Base interactions energy: -681.975 where: short stacking energy: -283.223 Base-Backbone interact. energy: 0.700 local terms energy: -279.605128 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -89.568 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -871.253404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.253404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.206416 (E_RNA) where: Base-Base interactions energy: -626.602 where: short stacking energy: -252.394 Base-Backbone interact. energy: -0.117 local terms energy: -245.487959 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -70.572 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -772.587862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.587862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.624110 (E_RNA) where: Base-Base interactions energy: -539.274 where: short stacking energy: -222.772 Base-Backbone interact. energy: 1.111 local terms energy: -235.461175 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -58.383 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -729.369858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.369858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.070370 (E_RNA) where: Base-Base interactions energy: -508.158 where: short stacking energy: -212.122 Base-Backbone interact. energy: 1.714 local terms energy: -231.626894 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -57.224 Dist. restrs. and SS energy: 8.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1081.456147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.456147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.018183 (E_RNA) where: Base-Base interactions energy: -769.652 where: short stacking energy: -319.085 Base-Backbone interact. energy: -1.155 local terms energy: -311.210836 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -56.804 flat angles C4'-P-C4' energy: -68.946 flat angles P-C4'-P energy: -42.940 tors. eta vs tors. theta energy: -94.490 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1059.849463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.849463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.231309 (E_RNA) where: Base-Base interactions energy: -740.240 where: short stacking energy: -316.050 Base-Backbone interact. energy: -0.830 local terms energy: -320.161094 where: bonds (distance) C4'-P energy: -57.691 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -67.592 flat angles P-C4'-P energy: -47.268 tors. eta vs tors. theta energy: -89.513 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1047.658402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.658402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.476263 (E_RNA) where: Base-Base interactions energy: -734.731 where: short stacking energy: -314.943 Base-Backbone interact. energy: -0.623 local terms energy: -313.122663 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -64.851 flat angles P-C4'-P energy: -44.594 tors. eta vs tors. theta energy: -99.326 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -979.074196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.074196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.911676 (E_RNA) where: Base-Base interactions energy: -713.111 where: short stacking energy: -285.969 Base-Backbone interact. energy: -1.213 local terms energy: -265.587676 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -80.467 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1004.455548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.455548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.705854 (E_RNA) where: Base-Base interactions energy: -708.096 where: short stacking energy: -294.488 Base-Backbone interact. energy: -0.036 local terms energy: -296.573667 where: bonds (distance) C4'-P energy: -57.227 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -66.090 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -86.242 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -977.095324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.095324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.072333 (E_RNA) where: Base-Base interactions energy: -689.804 where: short stacking energy: -284.857 Base-Backbone interact. energy: -1.830 local terms energy: -286.438518 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -88.378 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -939.920194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.920194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.803308 (E_RNA) where: Base-Base interactions energy: -658.428 where: short stacking energy: -271.534 Base-Backbone interact. energy: -0.390 local terms energy: -281.985293 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -83.191 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -885.061637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.061637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.843067 (E_RNA) where: Base-Base interactions energy: -638.449 where: short stacking energy: -258.497 Base-Backbone interact. energy: 2.409 local terms energy: -249.803454 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -65.631 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -753.371773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.371773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.671157 (E_RNA) where: Base-Base interactions energy: -531.555 where: short stacking energy: -215.558 Base-Backbone interact. energy: -1.026 local terms energy: -222.089897 where: bonds (distance) C4'-P energy: -60.474 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -708.244684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.244684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.045105 (E_RNA) where: Base-Base interactions energy: -505.927 where: short stacking energy: -200.415 Base-Backbone interact. energy: -0.972 local terms energy: -206.145783 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -61.149 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 4.800 (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: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1070.178655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.178655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.380573 (E_RNA) where: Base-Base interactions energy: -756.262 where: short stacking energy: -317.164 Base-Backbone interact. energy: -0.257 local terms energy: -313.861626 where: bonds (distance) C4'-P energy: -56.316 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -65.934 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -95.008 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1059.700968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.700968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.253163 (E_RNA) where: Base-Base interactions energy: -747.869 where: short stacking energy: -308.880 Base-Backbone interact. energy: -1.238 local terms energy: -311.145881 where: bonds (distance) C4'-P energy: -53.111 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -62.884 flat angles P-C4'-P energy: -49.571 tors. eta vs tors. theta energy: -91.973 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1068.308656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.308656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.706487 (E_RNA) where: Base-Base interactions energy: -754.441 where: short stacking energy: -320.032 Base-Backbone interact. energy: -0.833 local terms energy: -314.432936 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -68.727 flat angles P-C4'-P energy: -51.004 tors. eta vs tors. theta energy: -96.069 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1017.069199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.069199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.415003 (E_RNA) where: Base-Base interactions energy: -720.259 where: short stacking energy: -301.216 Base-Backbone interact. energy: -0.297 local terms energy: -296.858970 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -61.885 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -89.639 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -960.050040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.050040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.668765 (E_RNA) where: Base-Base interactions energy: -680.849 where: short stacking energy: -276.917 Base-Backbone interact. energy: -2.093 local terms energy: -277.725909 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -40.774 tors. eta vs tors. theta energy: -72.650 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -983.027074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.027074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.413266 (E_RNA) where: Base-Base interactions energy: -690.760 where: short stacking energy: -301.432 Base-Backbone interact. energy: -0.342 local terms energy: -292.311453 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -54.971 flat angles C4'-P-C4' energy: -59.419 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -85.726 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -932.679006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.679006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.299799 (E_RNA) where: Base-Base interactions energy: -650.405 where: short stacking energy: -275.941 Base-Backbone interact. energy: -1.136 local terms energy: -281.758315 where: bonds (distance) C4'-P energy: -56.052 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -84.363 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -893.790325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.790325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.522324 (E_RNA) where: Base-Base interactions energy: -645.594 where: short stacking energy: -262.533 Base-Backbone interact. energy: 2.867 local terms energy: -251.795043 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -45.202 tors. eta vs tors. theta energy: -68.583 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -777.500495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.500495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.847132 (E_RNA) where: Base-Base interactions energy: -554.327 where: short stacking energy: -226.857 Base-Backbone interact. energy: 1.362 local terms energy: -225.881915 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -60.934 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -747.136546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.136546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.184941 (E_RNA) where: Base-Base interactions energy: -536.829 where: short stacking energy: -233.356 Base-Backbone interact. energy: -0.752 local terms energy: -217.603932 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -63.797 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1086.135349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.135349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.522252 (E_RNA) where: Base-Base interactions energy: -760.581 where: short stacking energy: -312.540 Base-Backbone interact. energy: -0.474 local terms energy: -325.466443 where: bonds (distance) C4'-P energy: -60.552 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -67.892 flat angles P-C4'-P energy: -49.824 tors. eta vs tors. theta energy: -93.615 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1063.000545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.000545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.259736 (E_RNA) where: Base-Base interactions energy: -743.694 where: short stacking energy: -304.710 Base-Backbone interact. energy: -0.802 local terms energy: -318.763657 where: bonds (distance) C4'-P energy: -58.301 bonds (distance) P-C4' energy: -59.940 flat angles C4'-P-C4' energy: -63.206 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -93.310 Dist. restrs. and SS energy: 0.259 (S_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: 200 Temperature: 1.000000 Total energy: -1053.778870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.778870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.370340 (E_RNA) where: Base-Base interactions energy: -742.166 where: short stacking energy: -301.539 Base-Backbone interact. energy: -0.725 local terms energy: -311.479318 where: bonds (distance) C4'-P energy: -61.851 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -96.831 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1022.564715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.564715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.259411 (E_RNA) where: Base-Base interactions energy: -725.820 where: short stacking energy: -302.366 Base-Backbone interact. energy: -0.914 local terms energy: -296.526003 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -50.693 tors. eta vs tors. theta energy: -91.385 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -995.712069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.712069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.254050 (E_RNA) where: Base-Base interactions energy: -699.557 where: short stacking energy: -284.419 Base-Backbone interact. energy: -1.453 local terms energy: -295.244545 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -66.338 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -95.521 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -961.080348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.080348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.754790 (E_RNA) where: Base-Base interactions energy: -671.258 where: short stacking energy: -269.760 Base-Backbone interact. energy: -2.070 local terms energy: -288.426816 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -79.236 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -943.762417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.762417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.704466 (E_RNA) where: Base-Base interactions energy: -683.483 where: short stacking energy: -257.302 Base-Backbone interact. energy: -0.910 local terms energy: -260.311505 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -56.376 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -77.486 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -877.813611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.813611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.150483 (E_RNA) where: Base-Base interactions energy: -623.652 where: short stacking energy: -249.413 Base-Backbone interact. energy: -0.422 local terms energy: -254.076945 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -74.258 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -761.344157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.344157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.212691 (E_RNA) where: Base-Base interactions energy: -511.304 where: short stacking energy: -209.141 Base-Backbone interact. energy: 0.078 local terms energy: -250.986252 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -55.927 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -719.503742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.503742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.935356 (E_RNA) where: Base-Base interactions energy: -495.706 where: short stacking energy: -209.809 Base-Backbone interact. energy: -0.537 local terms energy: -228.692638 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -53.953 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1074.428183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.428183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.707883 (E_RNA) where: Base-Base interactions energy: -760.259 where: short stacking energy: -323.286 Base-Backbone interact. energy: 0.166 local terms energy: -314.615235 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -55.507 flat angles C4'-P-C4' energy: -67.614 flat angles P-C4'-P energy: -52.339 tors. eta vs tors. theta energy: -91.396 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1061.012460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.012460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.297721 (E_RNA) where: Base-Base interactions energy: -754.205 where: short stacking energy: -311.453 Base-Backbone interact. energy: -1.191 local terms energy: -305.901105 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -62.529 flat angles P-C4'-P energy: -47.071 tors. eta vs tors. theta energy: -92.340 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1060.217071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.217071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.849877 (E_RNA) where: Base-Base interactions energy: -739.734 where: short stacking energy: -308.794 Base-Backbone interact. energy: -0.346 local terms energy: -321.769700 where: bonds (distance) C4'-P energy: -61.946 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -62.252 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -101.400 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1025.583047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.583047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.124777 (E_RNA) where: Base-Base interactions energy: -719.321 where: short stacking energy: -306.257 Base-Backbone interact. energy: -0.590 local terms energy: -306.213258 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -67.090 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -94.692 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -998.917894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.917894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.251084 (E_RNA) where: Base-Base interactions energy: -723.206 where: short stacking energy: -289.278 Base-Backbone interact. energy: -1.210 local terms energy: -274.835576 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -96.161 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -976.500940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.500940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.391475 (E_RNA) where: Base-Base interactions energy: -695.174 where: short stacking energy: -279.920 Base-Backbone interact. energy: 0.586 local terms energy: -282.802872 where: bonds (distance) C4'-P energy: -53.504 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -61.688 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -83.497 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -935.273727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.273727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.862216 (E_RNA) where: Base-Base interactions energy: -659.740 where: short stacking energy: -260.505 Base-Backbone interact. energy: -1.130 local terms energy: -274.992052 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -61.538 flat angles P-C4'-P energy: -44.329 tors. eta vs tors. theta energy: -87.887 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -903.688856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.688856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.311560 (E_RNA) where: Base-Base interactions energy: -640.479 where: short stacking energy: -250.792 Base-Backbone interact. energy: -2.553 local terms energy: -261.279581 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -59.462 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -74.677 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -776.920164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.920164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.910637 (E_RNA) where: Base-Base interactions energy: -564.718 where: short stacking energy: -233.817 Base-Backbone interact. energy: 1.633 local terms energy: -214.825286 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -57.410 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -713.272886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.272886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.595635 (E_RNA) where: Base-Base interactions energy: -496.398 where: short stacking energy: -218.624 Base-Backbone interact. energy: -0.599 local terms energy: -221.598129 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -53.335 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1077.144436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.144436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.730040 (E_RNA) where: Base-Base interactions energy: -742.266 where: short stacking energy: -329.244 Base-Backbone interact. energy: -0.781 local terms energy: -334.683170 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -65.871 flat angles C4'-P-C4' energy: -70.898 flat angles P-C4'-P energy: -44.124 tors. eta vs tors. theta energy: -97.823 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1077.651179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.651179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.848711 (E_RNA) where: Base-Base interactions energy: -758.422 where: short stacking energy: -314.991 Base-Backbone interact. energy: -1.267 local terms energy: -318.159729 where: bonds (distance) C4'-P energy: -53.581 bonds (distance) P-C4' energy: -58.700 flat angles C4'-P-C4' energy: -69.298 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -93.732 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1053.819689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.819689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.789212 (E_RNA) where: Base-Base interactions energy: -731.591 where: short stacking energy: -319.074 Base-Backbone interact. energy: -0.044 local terms energy: -324.154039 where: bonds (distance) C4'-P energy: -55.996 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -67.597 flat angles P-C4'-P energy: -43.156 tors. eta vs tors. theta energy: -102.634 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1014.583579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.583579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.017901 (E_RNA) where: Base-Base interactions energy: -715.025 where: short stacking energy: -299.118 Base-Backbone interact. energy: -1.307 local terms energy: -298.685911 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -97.870 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -995.655607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.655607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.844977 (E_RNA) where: Base-Base interactions energy: -699.954 where: short stacking energy: -276.734 Base-Backbone interact. energy: -0.809 local terms energy: -295.082232 where: bonds (distance) C4'-P energy: -54.480 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -65.059 flat angles P-C4'-P energy: -43.117 tors. eta vs tors. theta energy: -81.035 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -959.687332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.687332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.614445 (E_RNA) where: Base-Base interactions energy: -688.339 where: short stacking energy: -273.848 Base-Backbone interact. energy: 5.554 local terms energy: -277.828658 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -60.214 flat angles P-C4'-P energy: -45.003 tors. eta vs tors. theta energy: -75.895 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -947.429274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.429274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.111443 (E_RNA) where: Base-Base interactions energy: -684.339 where: short stacking energy: -264.298 Base-Backbone interact. energy: 1.866 local terms energy: -265.638111 where: bonds (distance) C4'-P energy: -51.585 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -60.723 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -76.359 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -901.489349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.489349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.317183 (E_RNA) where: Base-Base interactions energy: -659.391 where: short stacking energy: -270.884 Base-Backbone interact. energy: -0.987 local terms energy: -241.939868 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -74.445 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -720.308430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.308430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.231080 (E_RNA) where: Base-Base interactions energy: -496.527 where: short stacking energy: -197.169 Base-Backbone interact. energy: -0.639 local terms energy: -232.065283 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -60.158 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 8.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -731.743168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.743168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.417492 (E_RNA) where: Base-Base interactions energy: -521.240 where: short stacking energy: -213.753 Base-Backbone interact. energy: 3.239 local terms energy: -214.416424 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -56.808 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1078.698473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.698473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.126647 (E_RNA) where: Base-Base interactions energy: -760.486 where: short stacking energy: -326.790 Base-Backbone interact. energy: -0.539 local terms energy: -318.101529 where: bonds (distance) C4'-P energy: -57.287 bonds (distance) P-C4' energy: -57.262 flat angles C4'-P-C4' energy: -68.101 flat angles P-C4'-P energy: -46.181 tors. eta vs tors. theta energy: -89.271 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1068.100445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.100445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.644284 (E_RNA) where: Base-Base interactions energy: -756.671 where: short stacking energy: -320.090 Base-Backbone interact. energy: -0.839 local terms energy: -311.134373 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -65.483 flat angles P-C4'-P energy: -44.962 tors. eta vs tors. theta energy: -91.141 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1061.997053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.997053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.121063 (E_RNA) where: Base-Base interactions energy: -757.723 where: short stacking energy: -300.004 Base-Backbone interact. energy: -1.102 local terms energy: -304.295720 where: bonds (distance) C4'-P energy: -52.992 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -63.892 flat angles P-C4'-P energy: -41.209 tors. eta vs tors. theta energy: -94.189 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1026.356763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.356763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.893970 (E_RNA) where: Base-Base interactions energy: -726.862 where: short stacking energy: -301.943 Base-Backbone interact. energy: -1.725 local terms energy: -298.306686 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -58.666 flat angles C4'-P-C4' energy: -62.502 flat angles P-C4'-P energy: -42.994 tors. eta vs tors. theta energy: -88.052 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1015.503549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.503549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.760919 (E_RNA) where: Base-Base interactions energy: -728.561 where: short stacking energy: -311.007 Base-Backbone interact. energy: -1.805 local terms energy: -286.394834 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -62.188 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -90.290 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -955.078487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.078487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.583529 (E_RNA) where: Base-Base interactions energy: -689.416 where: short stacking energy: -264.271 Base-Backbone interact. energy: 0.938 local terms energy: -267.105246 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -73.885 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -938.999239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.999239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.337249 (E_RNA) where: Base-Base interactions energy: -655.601 where: short stacking energy: -274.515 Base-Backbone interact. energy: -1.992 local terms energy: -284.744398 where: bonds (distance) C4'-P energy: -58.595 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -84.771 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -884.166443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.166443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.496108 (E_RNA) where: Base-Base interactions energy: -620.854 where: short stacking energy: -253.347 Base-Backbone interact. energy: -2.265 local terms energy: -262.377136 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -73.555 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -695.929052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.929052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.481753 (E_RNA) where: Base-Base interactions energy: -496.695 where: short stacking energy: -197.483 Base-Backbone interact. energy: 1.817 local terms energy: -203.604491 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -699.688578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.688578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.938650 (E_RNA) where: Base-Base interactions energy: -495.069 where: short stacking energy: -188.233 Base-Backbone interact. energy: -2.109 local terms energy: -203.760819 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1075.976221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.976221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.349364 (E_RNA) where: Base-Base interactions energy: -754.192 where: short stacking energy: -313.894 Base-Backbone interact. energy: -1.512 local terms energy: -320.645450 where: bonds (distance) C4'-P energy: -58.346 bonds (distance) P-C4' energy: -56.372 flat angles C4'-P-C4' energy: -70.584 flat angles P-C4'-P energy: -45.765 tors. eta vs tors. theta energy: -89.578 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1072.497252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.497252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.066317 (E_RNA) where: Base-Base interactions energy: -774.487 where: short stacking energy: -320.973 Base-Backbone interact. energy: -0.899 local terms energy: -297.679652 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -47.278 tors. eta vs tors. theta energy: -95.171 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1055.811669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.811669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.122102 (E_RNA) where: Base-Base interactions energy: -733.892 where: short stacking energy: -319.596 Base-Backbone interact. energy: -0.161 local terms energy: -322.068939 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -67.094 flat angles P-C4'-P energy: -50.977 tors. eta vs tors. theta energy: -100.186 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1052.233152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.233152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.162315 (E_RNA) where: Base-Base interactions energy: -739.074 where: short stacking energy: -307.778 Base-Backbone interact. energy: 0.873 local terms energy: -314.961108 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -59.012 flat angles C4'-P-C4' energy: -61.200 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -101.575 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -986.377422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.377422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.482862 (E_RNA) where: Base-Base interactions energy: -713.761 where: short stacking energy: -287.550 Base-Backbone interact. energy: -0.401 local terms energy: -273.321126 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -66.481 flat angles P-C4'-P energy: -43.799 tors. eta vs tors. theta energy: -82.228 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -967.736904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.736904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.964487 (E_RNA) where: Base-Base interactions energy: -685.874 where: short stacking energy: -271.702 Base-Backbone interact. energy: -0.909 local terms energy: -281.181468 where: bonds (distance) C4'-P energy: -58.673 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -63.350 flat angles P-C4'-P energy: -41.104 tors. eta vs tors. theta energy: -74.325 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -907.681445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.681445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.611910 (E_RNA) where: Base-Base interactions energy: -638.186 where: short stacking energy: -258.748 Base-Backbone interact. energy: -1.449 local terms energy: -268.976477 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -65.005 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -70.878 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -926.910855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.910855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.210747 (E_RNA) where: Base-Base interactions energy: -633.513 where: short stacking energy: -282.514 Base-Backbone interact. energy: -3.061 local terms energy: -292.636441 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -91.615 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -742.108930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.108930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.762297 (E_RNA) where: Base-Base interactions energy: -529.683 where: short stacking energy: -203.863 Base-Backbone interact. energy: -0.956 local terms energy: -212.124213 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -674.301317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.301317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.240455 (E_RNA) where: Base-Base interactions energy: -463.958 where: short stacking energy: -186.174 Base-Backbone interact. energy: -1.469 local terms energy: -212.813149 where: bonds (distance) C4'-P energy: -52.901 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1080.129401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.129401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.405118 (E_RNA) where: Base-Base interactions energy: -769.435 where: short stacking energy: -311.234 Base-Backbone interact. energy: -1.167 local terms energy: -309.802879 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -67.418 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -90.053 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1079.355198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.355198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.719330 (E_RNA) where: Base-Base interactions energy: -755.264 where: short stacking energy: -322.334 Base-Backbone interact. energy: -0.617 local terms energy: -323.837915 where: bonds (distance) C4'-P energy: -61.388 bonds (distance) P-C4' energy: -58.085 flat angles C4'-P-C4' energy: -61.008 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -95.368 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1057.346989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.346989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.057550 (E_RNA) where: Base-Base interactions energy: -744.179 where: short stacking energy: -308.558 Base-Backbone interact. energy: -0.128 local terms energy: -313.750715 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -57.527 flat angles C4'-P-C4' energy: -67.339 flat angles P-C4'-P energy: -47.881 tors. eta vs tors. theta energy: -93.344 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1030.726714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.726714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.305834 (E_RNA) where: Base-Base interactions energy: -738.581 where: short stacking energy: -302.618 Base-Backbone interact. energy: -0.551 local terms energy: -292.173149 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -92.103 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -970.428621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.428621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.713319 (E_RNA) where: Base-Base interactions energy: -685.009 where: short stacking energy: -278.891 Base-Backbone interact. energy: 0.028 local terms energy: -285.732542 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -58.989 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -87.276 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -962.618771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.618771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.751263 (E_RNA) where: Base-Base interactions energy: -688.015 where: short stacking energy: -276.713 Base-Backbone interact. energy: -0.407 local terms energy: -274.329729 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -80.368 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -905.720391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.720391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.116148 (E_RNA) where: Base-Base interactions energy: -648.868 where: short stacking energy: -277.945 Base-Backbone interact. energy: -1.018 local terms energy: -257.229799 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -55.844 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -66.691 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -911.392976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.392976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.767067 (E_RNA) where: Base-Base interactions energy: -664.339 where: short stacking energy: -274.684 Base-Backbone interact. energy: 0.911 local terms energy: -248.338473 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -74.113 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -733.378960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.378960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.507580 (E_RNA) where: Base-Base interactions energy: -500.108 where: short stacking energy: -207.669 Base-Backbone interact. energy: -1.768 local terms energy: -234.631550 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -65.277 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -727.510909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.510909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.728966 (E_RNA) where: Base-Base interactions energy: -512.516 where: short stacking energy: -211.613 Base-Backbone interact. energy: 0.594 local terms energy: -217.806193 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1094.275796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.275796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.468939 (E_RNA) where: Base-Base interactions energy: -770.050 where: short stacking energy: -322.628 Base-Backbone interact. energy: -1.336 local terms energy: -323.083035 where: bonds (distance) C4'-P energy: -55.073 bonds (distance) P-C4' energy: -60.287 flat angles C4'-P-C4' energy: -65.748 flat angles P-C4'-P energy: -46.042 tors. eta vs tors. theta energy: -95.933 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1078.933996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.933996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.496895 (E_RNA) where: Base-Base interactions energy: -771.100 where: short stacking energy: -328.796 Base-Backbone interact. energy: -1.076 local terms energy: -307.321641 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -65.013 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -96.534 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1049.295642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.295642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.491527 (E_RNA) where: Base-Base interactions energy: -754.621 where: short stacking energy: -316.589 Base-Backbone interact. energy: -0.115 local terms energy: -294.755079 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -61.477 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -98.687 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1031.391293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.391293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.390877 (E_RNA) where: Base-Base interactions energy: -730.962 where: short stacking energy: -285.223 Base-Backbone interact. energy: -1.277 local terms energy: -300.152266 where: bonds (distance) C4'-P energy: -58.255 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -43.871 tors. eta vs tors. theta energy: -90.969 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -999.336996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.336996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.615380 (E_RNA) where: Base-Base interactions energy: -710.644 where: short stacking energy: -278.254 Base-Backbone interact. energy: -1.315 local terms energy: -287.656129 where: bonds (distance) C4'-P energy: -57.622 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -85.461 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -933.820255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.820255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.163729 (E_RNA) where: Base-Base interactions energy: -674.036 where: short stacking energy: -265.016 Base-Backbone interact. energy: -0.252 local terms energy: -259.876261 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -79.721 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -904.554112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.554112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.248469 (E_RNA) where: Base-Base interactions energy: -646.728 where: short stacking energy: -266.714 Base-Backbone interact. energy: -0.638 local terms energy: -257.881998 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -71.839 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -873.110268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.110268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.151868 (E_RNA) where: Base-Base interactions energy: -626.642 where: short stacking energy: -260.567 Base-Backbone interact. energy: -2.550 local terms energy: -244.960167 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -56.074 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -73.051 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -769.843245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.843245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.190408 (E_RNA) where: Base-Base interactions energy: -526.086 where: short stacking energy: -215.774 Base-Backbone interact. energy: -1.131 local terms energy: -242.973065 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -62.592 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -703.015372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.015372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.746262 (E_RNA) where: Base-Base interactions energy: -506.453 where: short stacking energy: -198.682 Base-Backbone interact. energy: -1.207 local terms energy: -199.086497 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1077.945455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.945455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.363842 (E_RNA) where: Base-Base interactions energy: -746.243 where: short stacking energy: -319.950 Base-Backbone interact. energy: -0.813 local terms energy: -331.308670 where: bonds (distance) C4'-P energy: -51.225 bonds (distance) P-C4' energy: -62.924 flat angles C4'-P-C4' energy: -68.240 flat angles P-C4'-P energy: -53.217 tors. eta vs tors. theta energy: -95.702 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1063.557022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.557022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.707269 (E_RNA) where: Base-Base interactions energy: -750.470 where: short stacking energy: -315.083 Base-Backbone interact. energy: -0.089 local terms energy: -313.148323 where: bonds (distance) C4'-P energy: -55.475 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -60.527 flat angles P-C4'-P energy: -43.866 tors. eta vs tors. theta energy: -97.174 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1030.284724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.284724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.597330 (E_RNA) where: Base-Base interactions energy: -731.082 where: short stacking energy: -301.328 Base-Backbone interact. energy: -0.885 local terms energy: -298.630756 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -54.562 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -46.825 tors. eta vs tors. theta energy: -91.603 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1024.206088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.206088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.680210 (E_RNA) where: Base-Base interactions energy: -731.377 where: short stacking energy: -307.170 Base-Backbone interact. energy: -1.221 local terms energy: -292.081673 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -46.482 tors. eta vs tors. theta energy: -90.751 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -988.881212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.881212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.448214 (E_RNA) where: Base-Base interactions energy: -698.409 where: short stacking energy: -274.230 Base-Backbone interact. energy: -0.800 local terms energy: -290.239210 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -67.984 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -88.720 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -938.808380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.808380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.150552 (E_RNA) where: Base-Base interactions energy: -661.926 where: short stacking energy: -275.897 Base-Backbone interact. energy: -0.716 local terms energy: -276.508177 where: bonds (distance) C4'-P energy: -55.932 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -59.488 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -75.755 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -908.205321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.205321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.577745 (E_RNA) where: Base-Base interactions energy: -652.298 where: short stacking energy: -263.930 Base-Backbone interact. energy: 0.386 local terms energy: -256.665892 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -80.101 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -877.622035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.622035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.114817 (E_RNA) where: Base-Base interactions energy: -632.813 where: short stacking energy: -245.052 Base-Backbone interact. energy: -0.486 local terms energy: -244.814953 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -58.996 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -66.168 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -764.351208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.351208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.699696 (E_RNA) where: Base-Base interactions energy: -550.611 where: short stacking energy: -220.163 Base-Backbone interact. energy: 6.005 local terms energy: -220.093952 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -57.186 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -756.492238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.492238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.591008 (E_RNA) where: Base-Base interactions energy: -524.248 where: short stacking energy: -211.272 Base-Backbone interact. energy: -1.541 local terms energy: -231.802484 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1081.357310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.357310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.725000 (E_RNA) where: Base-Base interactions energy: -777.247 where: short stacking energy: -321.259 Base-Backbone interact. energy: 0.478 local terms energy: -304.956808 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -58.080 flat angles C4'-P-C4' energy: -64.030 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -95.899 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1058.081524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.081524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.698205 (E_RNA) where: Base-Base interactions energy: -752.370 where: short stacking energy: -304.276 Base-Backbone interact. energy: 0.795 local terms energy: -307.123447 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -69.663 flat angles P-C4'-P energy: -43.294 tors. eta vs tors. theta energy: -94.357 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1039.318611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.318611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.277591 (E_RNA) where: Base-Base interactions energy: -727.716 where: short stacking energy: -324.678 Base-Backbone interact. energy: 1.503 local terms energy: -314.064185 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -70.688 flat angles P-C4'-P energy: -44.333 tors. eta vs tors. theta energy: -94.914 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1030.932374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.932374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.448581 (E_RNA) where: Base-Base interactions energy: -731.375 where: short stacking energy: -298.752 Base-Backbone interact. energy: -0.682 local terms energy: -299.391944 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -62.312 flat angles P-C4'-P energy: -44.355 tors. eta vs tors. theta energy: -88.173 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -986.336707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.336707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.757532 (E_RNA) where: Base-Base interactions energy: -704.221 where: short stacking energy: -298.111 Base-Backbone interact. energy: -0.545 local terms energy: -281.991511 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -56.809 flat angles P-C4'-P energy: -48.115 tors. eta vs tors. theta energy: -86.202 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -935.043757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.043757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.208910 (E_RNA) where: Base-Base interactions energy: -663.542 where: short stacking energy: -281.875 Base-Backbone interact. energy: -1.076 local terms energy: -270.590799 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -59.150 flat angles P-C4'-P energy: -38.620 tors. eta vs tors. theta energy: -76.723 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -924.626413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.626413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.987309 (E_RNA) where: Base-Base interactions energy: -656.020 where: short stacking energy: -260.358 Base-Backbone interact. energy: 0.320 local terms energy: -269.287912 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -60.249 flat angles P-C4'-P energy: -49.495 tors. eta vs tors. theta energy: -77.937 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -868.564074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.564074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.886883 (E_RNA) where: Base-Base interactions energy: -622.965 where: short stacking energy: -262.897 Base-Backbone interact. energy: 1.163 local terms energy: -248.084003 where: bonds (distance) C4'-P energy: -55.512 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -73.302 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -784.202093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.202093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.121495 (E_RNA) where: Base-Base interactions energy: -561.575 where: short stacking energy: -229.190 Base-Backbone interact. energy: 0.355 local terms energy: -223.901597 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -59.259 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -749.158385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.158385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.656453 (E_RNA) where: Base-Base interactions energy: -522.575 where: short stacking energy: -208.334 Base-Backbone interact. energy: -2.092 local terms energy: -225.989381 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1074.251905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.251905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.603956 (E_RNA) where: Base-Base interactions energy: -761.278 where: short stacking energy: -312.373 Base-Backbone interact. energy: 0.523 local terms energy: -313.848723 where: bonds (distance) C4'-P energy: -56.735 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -61.024 flat angles P-C4'-P energy: -45.935 tors. eta vs tors. theta energy: -95.302 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1069.197558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.197558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.783352 (E_RNA) where: Base-Base interactions energy: -732.097 where: short stacking energy: -314.968 Base-Backbone interact. energy: -0.254 local terms energy: -337.432049 where: bonds (distance) C4'-P energy: -65.651 bonds (distance) P-C4' energy: -60.702 flat angles C4'-P-C4' energy: -65.497 flat angles P-C4'-P energy: -49.546 tors. eta vs tors. theta energy: -96.037 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1052.457452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.457452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.171572 (E_RNA) where: Base-Base interactions energy: -739.864 where: short stacking energy: -301.965 Base-Backbone interact. energy: -0.017 local terms energy: -313.290087 where: bonds (distance) C4'-P energy: -57.447 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -64.279 flat angles P-C4'-P energy: -43.140 tors. eta vs tors. theta energy: -99.075 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1007.010071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.010071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.122784 (E_RNA) where: Base-Base interactions energy: -719.020 where: short stacking energy: -285.747 Base-Backbone interact. energy: 2.510 local terms energy: -291.612695 where: bonds (distance) C4'-P energy: -50.965 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -84.434 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1018.729532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.729532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.343939 (E_RNA) where: Base-Base interactions energy: -707.872 where: short stacking energy: -299.087 Base-Backbone interact. energy: -0.682 local terms energy: -310.790115 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -57.813 flat angles C4'-P-C4' energy: -66.680 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -90.789 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -949.943133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.943133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.757755 (E_RNA) where: Base-Base interactions energy: -674.554 where: short stacking energy: -283.989 Base-Backbone interact. energy: -0.078 local terms energy: -276.126263 where: bonds (distance) C4'-P energy: -52.642 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -80.757 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -934.237040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.237040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.059805 (E_RNA) where: Base-Base interactions energy: -660.498 where: short stacking energy: -266.397 Base-Backbone interact. energy: -1.101 local terms energy: -273.461193 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -63.530 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -77.428 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -862.210045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.210045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.017084 (E_RNA) where: Base-Base interactions energy: -599.706 where: short stacking energy: -240.323 Base-Backbone interact. energy: -1.035 local terms energy: -262.276320 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -69.830 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -767.209566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.209566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.839528 (E_RNA) where: Base-Base interactions energy: -545.242 where: short stacking energy: -219.204 Base-Backbone interact. energy: -0.728 local terms energy: -221.869628 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -746.086600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.086600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.251468 (E_RNA) where: Base-Base interactions energy: -533.922 where: short stacking energy: -197.411 Base-Backbone interact. energy: -0.512 local terms energy: -213.817440 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1075.397818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.397818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.764922 (E_RNA) where: Base-Base interactions energy: -759.687 where: short stacking energy: -317.234 Base-Backbone interact. energy: -0.721 local terms energy: -315.357208 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -67.469 flat angles C4'-P-C4' energy: -65.307 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -90.788 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1074.535727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.535727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.299505 (E_RNA) where: Base-Base interactions energy: -754.948 where: short stacking energy: -305.183 Base-Backbone interact. energy: -1.642 local terms energy: -318.710361 where: bonds (distance) C4'-P energy: -60.185 bonds (distance) P-C4' energy: -58.410 flat angles C4'-P-C4' energy: -64.347 flat angles P-C4'-P energy: -42.940 tors. eta vs tors. theta energy: -92.828 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1057.560792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.560792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.123063 (E_RNA) where: Base-Base interactions energy: -742.272 where: short stacking energy: -307.848 Base-Backbone interact. energy: -1.121 local terms energy: -314.730070 where: bonds (distance) C4'-P energy: -56.153 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -43.246 tors. eta vs tors. theta energy: -97.780 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1024.052306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.052306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.326368 (E_RNA) where: Base-Base interactions energy: -729.508 where: short stacking energy: -299.938 Base-Backbone interact. energy: -0.888 local terms energy: -294.930025 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -67.189 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -90.583 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -991.446917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.446917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.454096 (E_RNA) where: Base-Base interactions energy: -700.926 where: short stacking energy: -298.916 Base-Backbone interact. energy: 1.695 local terms energy: -293.223529 where: bonds (distance) C4'-P energy: -54.514 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -87.530 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -959.013681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.013681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.638758 (E_RNA) where: Base-Base interactions energy: -682.547 where: short stacking energy: -288.161 Base-Backbone interact. energy: 0.985 local terms energy: -278.076775 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -65.034 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -84.181 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -902.162788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.162788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.521129 (E_RNA) where: Base-Base interactions energy: -660.189 where: short stacking energy: -264.917 Base-Backbone interact. energy: -0.794 local terms energy: -241.537711 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -63.597 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -886.207285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.207285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.755085 (E_RNA) where: Base-Base interactions energy: -638.793 where: short stacking energy: -257.530 Base-Backbone interact. energy: 0.529 local terms energy: -248.491762 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -72.446 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -776.694658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.694658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.794346 (E_RNA) where: Base-Base interactions energy: -562.834 where: short stacking energy: -238.925 Base-Backbone interact. energy: 6.291 local terms energy: -223.251279 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -56.986 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -56.320 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -746.634115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.634115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.632346 (E_RNA) where: Base-Base interactions energy: -503.082 where: short stacking energy: -225.630 Base-Backbone interact. energy: -1.039 local terms energy: -245.512155 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -60.234 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1101.201697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.201697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.499418 (E_RNA) where: Base-Base interactions energy: -776.415 where: short stacking energy: -331.667 Base-Backbone interact. energy: -0.953 local terms energy: -324.131654 where: bonds (distance) C4'-P energy: -59.274 bonds (distance) P-C4' energy: -56.157 flat angles C4'-P-C4' energy: -66.376 flat angles P-C4'-P energy: -42.100 tors. eta vs tors. theta energy: -100.226 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1054.059342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.059342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.894073 (E_RNA) where: Base-Base interactions energy: -738.934 where: short stacking energy: -316.246 Base-Backbone interact. energy: -0.290 local terms energy: -315.670229 where: bonds (distance) C4'-P energy: -57.408 bonds (distance) P-C4' energy: -52.499 flat angles C4'-P-C4' energy: -67.588 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -94.327 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1035.200910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.200910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.751733 (E_RNA) where: Base-Base interactions energy: -731.903 where: short stacking energy: -321.808 Base-Backbone interact. energy: -0.691 local terms energy: -303.156889 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -61.069 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -100.076 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1007.376085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.376085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.809860 (E_RNA) where: Base-Base interactions energy: -705.635 where: short stacking energy: -304.493 Base-Backbone interact. energy: -1.431 local terms energy: -300.744292 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -60.409 flat angles C4'-P-C4' energy: -60.858 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -87.178 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -993.265573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.265573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.832036 (E_RNA) where: Base-Base interactions energy: -728.022 where: short stacking energy: -305.273 Base-Backbone interact. energy: -0.764 local terms energy: -266.045517 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -86.561 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -932.891882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.891882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.742772 (E_RNA) where: Base-Base interactions energy: -661.463 where: short stacking energy: -259.555 Base-Backbone interact. energy: 0.102 local terms energy: -273.381365 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -73.693 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -918.622343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.622343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.238177 (E_RNA) where: Base-Base interactions energy: -658.826 where: short stacking energy: -270.755 Base-Backbone interact. energy: -0.373 local terms energy: -260.039751 where: bonds (distance) C4'-P energy: -52.454 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -77.150 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -887.736508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.736508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.449967 (E_RNA) where: Base-Base interactions energy: -637.906 where: short stacking energy: -265.991 Base-Backbone interact. energy: -2.176 local terms energy: -248.367885 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -67.809 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -767.587454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.587454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.262829 (E_RNA) where: Base-Base interactions energy: -540.934 where: short stacking energy: -201.769 Base-Backbone interact. energy: -0.143 local terms energy: -230.186051 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -60.137 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -758.553786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.553786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.360812 (E_RNA) where: Base-Base interactions energy: -530.940 where: short stacking energy: -234.161 Base-Backbone interact. energy: -1.135 local terms energy: -232.286284 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -57.977 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1085.880058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.880058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.308101 (E_RNA) where: Base-Base interactions energy: -772.197 where: short stacking energy: -330.096 Base-Backbone interact. energy: -0.550 local terms energy: -313.561032 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -49.895 tors. eta vs tors. theta energy: -96.859 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1051.631197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.631197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.148394 (E_RNA) where: Base-Base interactions energy: -746.605 where: short stacking energy: -310.032 Base-Backbone interact. energy: -0.311 local terms energy: -306.232086 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -59.339 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -95.220 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1026.886359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.886359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.333544 (E_RNA) where: Base-Base interactions energy: -723.531 where: short stacking energy: -301.960 Base-Backbone interact. energy: -0.522 local terms energy: -304.280446 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -62.478 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -99.511 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1022.401450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.401450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.546833 (E_RNA) where: Base-Base interactions energy: -719.493 where: short stacking energy: -306.491 Base-Backbone interact. energy: -0.532 local terms energy: -303.521840 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -60.776 flat angles P-C4'-P energy: -50.328 tors. eta vs tors. theta energy: -88.574 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -994.544682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.544682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.877688 (E_RNA) where: Base-Base interactions energy: -727.728 where: short stacking energy: -283.116 Base-Backbone interact. energy: 5.391 local terms energy: -272.540952 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -59.632 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -77.573 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -941.192766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.192766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.314060 (E_RNA) where: Base-Base interactions energy: -676.035 where: short stacking energy: -254.242 Base-Backbone interact. energy: 0.448 local terms energy: -266.726739 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -41.792 tors. eta vs tors. theta energy: -77.363 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -931.222197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.222197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.009858 (E_RNA) where: Base-Base interactions energy: -654.031 where: short stacking energy: -265.996 Base-Backbone interact. energy: 0.566 local terms energy: -278.545093 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -60.352 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -80.189 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -890.624639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.624639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.826401 (E_RNA) where: Base-Base interactions energy: -630.595 where: short stacking energy: -245.114 Base-Backbone interact. energy: -0.513 local terms energy: -259.718859 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -61.101 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -68.255 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -779.622264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.622264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.627090 (E_RNA) where: Base-Base interactions energy: -567.886 where: short stacking energy: -221.387 Base-Backbone interact. energy: 0.088 local terms energy: -213.828358 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -747.263257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.263257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.599731 (E_RNA) where: Base-Base interactions energy: -522.618 where: short stacking energy: -206.878 Base-Backbone interact. energy: -1.536 local terms energy: -223.445997 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1068.637366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.637366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.090393 (E_RNA) where: Base-Base interactions energy: -750.975 where: short stacking energy: -318.170 Base-Backbone interact. energy: -0.557 local terms energy: -317.557853 where: bonds (distance) C4'-P energy: -62.408 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -62.648 flat angles P-C4'-P energy: -43.432 tors. eta vs tors. theta energy: -98.854 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1063.033968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.033968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.441675 (E_RNA) where: Base-Base interactions energy: -744.194 where: short stacking energy: -304.505 Base-Backbone interact. energy: -0.324 local terms energy: -318.922817 where: bonds (distance) C4'-P energy: -52.804 bonds (distance) P-C4' energy: -61.268 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -46.321 tors. eta vs tors. theta energy: -100.096 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1034.794805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.794805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.088366 (E_RNA) where: Base-Base interactions energy: -737.045 where: short stacking energy: -296.414 Base-Backbone interact. energy: -0.532 local terms energy: -297.511275 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -63.409 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -90.958 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1019.121983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.121983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.372856 (E_RNA) where: Base-Base interactions energy: -725.692 where: short stacking energy: -295.336 Base-Backbone interact. energy: -0.570 local terms energy: -294.110287 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -62.728 flat angles P-C4'-P energy: -51.376 tors. eta vs tors. theta energy: -86.573 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -990.850073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.850073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.938238 (E_RNA) where: Base-Base interactions energy: -704.062 where: short stacking energy: -277.043 Base-Backbone interact. energy: 1.223 local terms energy: -288.099702 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -83.894 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -957.721399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.721399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.183389 (E_RNA) where: Base-Base interactions energy: -697.263 where: short stacking energy: -291.601 Base-Backbone interact. energy: 0.113 local terms energy: -261.033353 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -60.469 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -87.163 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -925.066560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.066560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.687010 (E_RNA) where: Base-Base interactions energy: -660.928 where: short stacking energy: -272.373 Base-Backbone interact. energy: -1.348 local terms energy: -263.411414 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -80.429 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -773.025642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.025642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.698651 (E_RNA) where: Base-Base interactions energy: -565.857 where: short stacking energy: -217.878 Base-Backbone interact. energy: -1.601 local terms energy: -206.240600 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -53.848 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -861.213594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.213594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.706363 (E_RNA) where: Base-Base interactions energy: -611.379 where: short stacking energy: -254.553 Base-Backbone interact. energy: -0.154 local terms energy: -250.173260 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -69.932 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -707.258982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.258982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.074770 (E_RNA) where: Base-Base interactions energy: -502.904 where: short stacking energy: -188.176 Base-Backbone interact. energy: -0.941 local terms energy: -205.229484 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -53.467 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1081.360370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.360370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.554374 (E_RNA) where: Base-Base interactions energy: -751.199 where: short stacking energy: -323.604 Base-Backbone interact. energy: -0.418 local terms energy: -329.937889 where: bonds (distance) C4'-P energy: -60.172 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -67.073 flat angles P-C4'-P energy: -46.724 tors. eta vs tors. theta energy: -98.607 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1053.895359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.895359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.434886 (E_RNA) where: Base-Base interactions energy: -735.770 where: short stacking energy: -309.536 Base-Backbone interact. energy: -0.782 local terms energy: -317.882769 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -56.325 flat angles C4'-P-C4' energy: -66.610 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -100.606 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1042.759742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.759742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.244315 (E_RNA) where: Base-Base interactions energy: -743.832 where: short stacking energy: -302.812 Base-Backbone interact. energy: -2.221 local terms energy: -297.191779 where: bonds (distance) C4'-P energy: -57.462 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -61.321 flat angles P-C4'-P energy: -46.758 tors. eta vs tors. theta energy: -95.249 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1011.700597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.700597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.890697 (E_RNA) where: Base-Base interactions energy: -708.383 where: short stacking energy: -301.615 Base-Backbone interact. energy: -1.042 local terms energy: -302.465924 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -65.426 flat angles P-C4'-P energy: -44.708 tors. eta vs tors. theta energy: -91.510 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -993.516443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.516443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.350759 (E_RNA) where: Base-Base interactions energy: -706.182 where: short stacking energy: -285.521 Base-Backbone interact. energy: -1.472 local terms energy: -286.696918 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -50.481 tors. eta vs tors. theta energy: -83.759 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -968.910397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.910397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.564469 (E_RNA) where: Base-Base interactions energy: -707.270 where: short stacking energy: -292.457 Base-Backbone interact. energy: -0.820 local terms energy: -261.473973 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -57.491 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -88.225 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -911.918838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.918838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.036489 (E_RNA) where: Base-Base interactions energy: -655.652 where: short stacking energy: -263.332 Base-Backbone interact. energy: -0.397 local terms energy: -256.987292 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -79.928 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -767.800421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.800421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.251054 (E_RNA) where: Base-Base interactions energy: -548.917 where: short stacking energy: -207.804 Base-Backbone interact. energy: -1.685 local terms energy: -217.649729 where: bonds (distance) C4'-P energy: -56.561 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -821.838074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.838074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.429190 (E_RNA) where: Base-Base interactions energy: -595.392 where: short stacking energy: -231.485 Base-Backbone interact. energy: 0.559 local terms energy: -227.596104 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -61.627 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -766.510008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.510008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.162887 (E_RNA) where: Base-Base interactions energy: -542.517 where: short stacking energy: -219.498 Base-Backbone interact. energy: 3.875 local terms energy: -228.520055 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -57.792 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1069.033476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.033476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.518533 (E_RNA) where: Base-Base interactions energy: -749.280 where: short stacking energy: -312.815 Base-Backbone interact. energy: -0.897 local terms energy: -319.341332 where: bonds (distance) C4'-P energy: -57.012 bonds (distance) P-C4' energy: -51.582 flat angles C4'-P-C4' energy: -67.857 flat angles P-C4'-P energy: -51.505 tors. eta vs tors. theta energy: -91.385 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1046.577901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.577901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.424583 (E_RNA) where: Base-Base interactions energy: -731.267 where: short stacking energy: -308.145 Base-Backbone interact. energy: -0.349 local terms energy: -316.808967 where: bonds (distance) C4'-P energy: -59.667 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -47.127 tors. eta vs tors. theta energy: -93.269 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1034.367638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.367638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.860564 (E_RNA) where: Base-Base interactions energy: -726.847 where: short stacking energy: -299.664 Base-Backbone interact. energy: -0.996 local terms energy: -307.018204 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -65.124 flat angles P-C4'-P energy: -45.553 tors. eta vs tors. theta energy: -89.650 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1022.537607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.537607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.842172 (E_RNA) where: Base-Base interactions energy: -716.847 where: short stacking energy: -309.807 Base-Backbone interact. energy: -0.543 local terms energy: -305.452190 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -73.341 flat angles P-C4'-P energy: -45.024 tors. eta vs tors. theta energy: -90.697 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1004.630392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.630392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.208321 (E_RNA) where: Base-Base interactions energy: -723.502 where: short stacking energy: -287.284 Base-Backbone interact. energy: -1.433 local terms energy: -280.274146 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -62.210 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -85.860 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -951.027163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.027163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.802496 (E_RNA) where: Base-Base interactions energy: -669.271 where: short stacking energy: -267.834 Base-Backbone interact. energy: -0.588 local terms energy: -281.943620 where: bonds (distance) C4'-P energy: -57.433 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -58.535 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -78.470 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -943.341908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.341908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.436086 (E_RNA) where: Base-Base interactions energy: -687.111 where: short stacking energy: -268.297 Base-Backbone interact. energy: -1.742 local terms energy: -255.582778 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -41.317 tors. eta vs tors. theta energy: -73.038 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -833.344094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.344094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.257020 (E_RNA) where: Base-Base interactions energy: -591.370 where: short stacking energy: -234.671 Base-Backbone interact. energy: -3.110 local terms energy: -241.776635 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -57.223 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -57.333 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -765.462390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.462390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.110801 (E_RNA) where: Base-Base interactions energy: -528.595 where: short stacking energy: -214.451 Base-Backbone interact. energy: -1.794 local terms energy: -235.721672 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -57.142 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -780.224102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.224102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.056550 (E_RNA) where: Base-Base interactions energy: -560.711 where: short stacking energy: -225.265 Base-Backbone interact. energy: 2.686 local terms energy: -223.031056 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1077.318878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.318878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.795421 (E_RNA) where: Base-Base interactions energy: -754.833 where: short stacking energy: -313.676 Base-Backbone interact. energy: -0.881 local terms energy: -322.081663 where: bonds (distance) C4'-P energy: -54.225 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -71.640 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -96.131 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1068.124628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.124628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.004761 (E_RNA) where: Base-Base interactions energy: -763.054 where: short stacking energy: -329.246 Base-Backbone interact. energy: -0.575 local terms energy: -305.375662 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -64.120 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -92.664 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1041.790383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.790383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.281823 (E_RNA) where: Base-Base interactions energy: -728.797 where: short stacking energy: -307.648 Base-Backbone interact. energy: -2.180 local terms energy: -311.304176 where: bonds (distance) C4'-P energy: -56.836 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -63.436 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -91.633 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1042.385775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.385775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.487324 (E_RNA) where: Base-Base interactions energy: -737.510 where: short stacking energy: -323.249 Base-Backbone interact. energy: -0.438 local terms energy: -305.539160 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -103.699 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -965.891754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.891754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.437383 (E_RNA) where: Base-Base interactions energy: -673.039 where: short stacking energy: -280.366 Base-Backbone interact. energy: -0.079 local terms energy: -293.319992 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -60.881 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -83.226 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -982.489617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.489617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.689793 (E_RNA) where: Base-Base interactions energy: -701.067 where: short stacking energy: -284.950 Base-Backbone interact. energy: 0.828 local terms energy: -282.450321 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -55.541 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -83.647 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -921.817713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.817713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.840004 (E_RNA) where: Base-Base interactions energy: -666.337 where: short stacking energy: -269.330 Base-Backbone interact. energy: 0.313 local terms energy: -256.815739 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -60.658 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -77.057 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -829.942651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.942651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.455736 (E_RNA) where: Base-Base interactions energy: -597.334 where: short stacking energy: -225.391 Base-Backbone interact. energy: 0.664 local terms energy: -233.786027 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -58.032 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -795.133738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.133738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.918642 (E_RNA) where: Base-Base interactions energy: -557.985 where: short stacking energy: -219.799 Base-Backbone interact. energy: 1.167 local terms energy: -239.101119 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -56.837 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -737.561417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.561417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.653947 (E_RNA) where: Base-Base interactions energy: -517.690 where: short stacking energy: -222.592 Base-Backbone interact. energy: -0.329 local terms energy: -220.634901 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1087.871672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.871672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.320058 (E_RNA) where: Base-Base interactions energy: -775.236 where: short stacking energy: -324.153 Base-Backbone interact. energy: -0.668 local terms energy: -312.415588 where: bonds (distance) C4'-P energy: -57.092 bonds (distance) P-C4' energy: -58.662 flat angles C4'-P-C4' energy: -59.275 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -97.317 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1063.072193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.072193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.148570 (E_RNA) where: Base-Base interactions energy: -744.477 where: short stacking energy: -308.091 Base-Backbone interact. energy: -1.736 local terms energy: -316.935257 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -62.260 flat angles C4'-P-C4' energy: -63.154 flat angles P-C4'-P energy: -44.211 tors. eta vs tors. theta energy: -97.321 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1063.289437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.289437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.382692 (E_RNA) where: Base-Base interactions energy: -750.863 where: short stacking energy: -308.550 Base-Backbone interact. energy: -0.210 local terms energy: -312.309894 where: bonds (distance) C4'-P energy: -56.999 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -67.287 flat angles P-C4'-P energy: -42.670 tors. eta vs tors. theta energy: -93.407 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1035.104274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.104274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.266138 (E_RNA) where: Base-Base interactions energy: -737.220 where: short stacking energy: -311.203 Base-Backbone interact. energy: -0.233 local terms energy: -297.813207 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -63.195 flat angles P-C4'-P energy: -45.059 tors. eta vs tors. theta energy: -93.863 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -968.748983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.748983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.358230 (E_RNA) where: Base-Base interactions energy: -691.893 where: short stacking energy: -274.268 Base-Backbone interact. energy: 0.108 local terms energy: -277.573402 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -58.188 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -85.107 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -945.159855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.159855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.971132 (E_RNA) where: Base-Base interactions energy: -666.589 where: short stacking energy: -282.777 Base-Backbone interact. energy: -0.410 local terms energy: -278.971263 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -57.766 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -79.319 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -940.010337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.010337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.073057 (E_RNA) where: Base-Base interactions energy: -663.179 where: short stacking energy: -263.237 Base-Backbone interact. energy: -0.745 local terms energy: -277.148922 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -81.881 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -846.550217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.550217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.375429 (E_RNA) where: Base-Base interactions energy: -606.345 where: short stacking energy: -243.144 Base-Backbone interact. energy: -1.912 local terms energy: -239.118009 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -59.400 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -790.571044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.571044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.857193 (E_RNA) where: Base-Base interactions energy: -548.239 where: short stacking energy: -231.129 Base-Backbone interact. energy: 2.481 local terms energy: -246.099967 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -48.039 tors. eta vs tors. theta energy: -60.473 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -736.530213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.530213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.874873 (E_RNA) where: Base-Base interactions energy: -526.112 where: short stacking energy: -219.855 Base-Backbone interact. energy: -1.508 local terms energy: -211.254342 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -65.926 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1096.481697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.481697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.285166 (E_RNA) where: Base-Base interactions energy: -773.816 where: short stacking energy: -319.822 Base-Backbone interact. energy: -0.493 local terms energy: -322.976829 where: bonds (distance) C4'-P energy: -57.137 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -64.487 flat angles P-C4'-P energy: -54.088 tors. eta vs tors. theta energy: -93.792 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1064.001911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.001911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.217103 (E_RNA) where: Base-Base interactions energy: -739.381 where: short stacking energy: -307.798 Base-Backbone interact. energy: -0.441 local terms energy: -324.394886 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -63.259 flat angles C4'-P-C4' energy: -66.757 flat angles P-C4'-P energy: -47.957 tors. eta vs tors. theta energy: -93.934 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1029.078805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.078805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.258312 (E_RNA) where: Base-Base interactions energy: -720.894 where: short stacking energy: -306.223 Base-Backbone interact. energy: -0.555 local terms energy: -308.808932 where: bonds (distance) C4'-P energy: -57.078 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -95.567 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1038.533314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.533314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.976446 (E_RNA) where: Base-Base interactions energy: -735.494 where: short stacking energy: -317.441 Base-Backbone interact. energy: 0.888 local terms energy: -304.369905 where: bonds (distance) C4'-P energy: -56.260 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -57.103 flat angles P-C4'-P energy: -45.233 tors. eta vs tors. theta energy: -97.186 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -998.854894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.854894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.856516 (E_RNA) where: Base-Base interactions energy: -719.289 where: short stacking energy: -296.392 Base-Backbone interact. energy: -0.515 local terms energy: -280.053130 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -60.002 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -87.393 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -950.577336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.577336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.815278 (E_RNA) where: Base-Base interactions energy: -666.347 where: short stacking energy: -282.436 Base-Backbone interact. energy: -0.178 local terms energy: -285.290313 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -59.336 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -86.778 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -947.701389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.701389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.991800 (E_RNA) where: Base-Base interactions energy: -691.047 where: short stacking energy: -281.790 Base-Backbone interact. energy: -1.354 local terms energy: -256.590826 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -59.414 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -77.007 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -894.616617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.616617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.337154 (E_RNA) where: Base-Base interactions energy: -625.011 where: short stacking energy: -244.861 Base-Backbone interact. energy: -0.517 local terms energy: -269.809963 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -61.581 flat angles P-C4'-P energy: -45.076 tors. eta vs tors. theta energy: -70.676 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -778.812026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.812026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.895525 (E_RNA) where: Base-Base interactions energy: -552.548 where: short stacking energy: -211.504 Base-Backbone interact. energy: -0.296 local terms energy: -230.051191 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -56.975 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -758.043306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.043306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.512444 (E_RNA) where: Base-Base interactions energy: -520.861 where: short stacking energy: -208.366 Base-Backbone interact. energy: -0.422 local terms energy: -237.229091 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1075.528062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.528062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.089151 (E_RNA) where: Base-Base interactions energy: -749.491 where: short stacking energy: -314.995 Base-Backbone interact. energy: -0.303 local terms energy: -326.294792 where: bonds (distance) C4'-P energy: -59.435 bonds (distance) P-C4' energy: -65.063 flat angles C4'-P-C4' energy: -66.032 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -94.258 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1058.286626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.286626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.955933 (E_RNA) where: Base-Base interactions energy: -747.637 where: short stacking energy: -316.441 Base-Backbone interact. energy: -0.621 local terms energy: -310.697247 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -58.751 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -94.929 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1032.271055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.271055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.589998 (E_RNA) where: Base-Base interactions energy: -734.697 where: short stacking energy: -305.298 Base-Backbone interact. energy: -0.744 local terms energy: -297.148448 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -56.518 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -95.174 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1021.693063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.693063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.294161 (E_RNA) where: Base-Base interactions energy: -727.755 where: short stacking energy: -298.288 Base-Backbone interact. energy: -0.490 local terms energy: -294.049179 where: bonds (distance) C4'-P energy: -54.840 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -65.756 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -88.965 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -990.747386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.747386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.329818 (E_RNA) where: Base-Base interactions energy: -704.465 where: short stacking energy: -296.349 Base-Backbone interact. energy: -0.723 local terms energy: -287.141657 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -60.844 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -90.259 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -954.543466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.543466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.046269 (E_RNA) where: Base-Base interactions energy: -673.372 where: short stacking energy: -270.722 Base-Backbone interact. energy: 0.487 local terms energy: -282.161392 where: bonds (distance) C4'-P energy: -60.147 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -75.358 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -928.484268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.484268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.745647 (E_RNA) where: Base-Base interactions energy: -671.597 where: short stacking energy: -281.999 Base-Backbone interact. energy: -0.200 local terms energy: -256.948857 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -79.800 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -887.588893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.588893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.045421 (E_RNA) where: Base-Base interactions energy: -641.712 where: short stacking energy: -253.740 Base-Backbone interact. energy: -1.540 local terms energy: -244.792846 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -64.659 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -786.811355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.811355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.114884 (E_RNA) where: Base-Base interactions energy: -537.482 where: short stacking energy: -221.281 Base-Backbone interact. energy: -1.113 local terms energy: -250.520731 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -57.921 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -757.951332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.951332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.475247 (E_RNA) where: Base-Base interactions energy: -522.207 where: short stacking energy: -210.580 Base-Backbone interact. energy: -1.459 local terms energy: -235.809722 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -60.912 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1085.886129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.886129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.482046 (E_RNA) where: Base-Base interactions energy: -762.647 where: short stacking energy: -312.125 Base-Backbone interact. energy: -1.748 local terms energy: -322.087387 where: bonds (distance) C4'-P energy: -57.429 bonds (distance) P-C4' energy: -62.066 flat angles C4'-P-C4' energy: -65.842 flat angles P-C4'-P energy: -47.111 tors. eta vs tors. theta energy: -89.638 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1055.020467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.020467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.476470 (E_RNA) where: Base-Base interactions energy: -726.498 where: short stacking energy: -306.990 Base-Backbone interact. energy: -0.583 local terms energy: -328.395499 where: bonds (distance) C4'-P energy: -62.367 bonds (distance) P-C4' energy: -60.314 flat angles C4'-P-C4' energy: -63.819 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -102.515 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1045.424866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.424866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.099375 (E_RNA) where: Base-Base interactions energy: -743.369 where: short stacking energy: -312.646 Base-Backbone interact. energy: -0.460 local terms energy: -302.270668 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -47.917 tors. eta vs tors. theta energy: -86.971 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1036.248779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.248779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.431855 (E_RNA) where: Base-Base interactions energy: -723.087 where: short stacking energy: -323.749 Base-Backbone interact. energy: -0.128 local terms energy: -314.216946 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -64.136 flat angles P-C4'-P energy: -48.704 tors. eta vs tors. theta energy: -97.220 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1017.199394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.199394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.277743 (E_RNA) where: Base-Base interactions energy: -717.754 where: short stacking energy: -294.460 Base-Backbone interact. energy: -0.486 local terms energy: -300.038159 where: bonds (distance) C4'-P energy: -53.453 bonds (distance) P-C4' energy: -56.462 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -91.712 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -953.795301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.795301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.372642 (E_RNA) where: Base-Base interactions energy: -672.027 where: short stacking energy: -261.880 Base-Backbone interact. energy: 1.716 local terms energy: -284.061859 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -62.696 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -70.954 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -929.822853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.822853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.355880 (E_RNA) where: Base-Base interactions energy: -658.617 where: short stacking energy: -263.472 Base-Backbone interact. energy: -0.736 local terms energy: -271.002922 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -78.176 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -884.972926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.972926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.550313 (E_RNA) where: Base-Base interactions energy: -633.891 where: short stacking energy: -254.373 Base-Backbone interact. energy: -1.663 local terms energy: -249.996671 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -69.155 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -775.386615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.386615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.725539 (E_RNA) where: Base-Base interactions energy: -554.494 where: short stacking energy: -226.429 Base-Backbone interact. energy: -2.718 local terms energy: -219.513787 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -57.431 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -729.143729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.143729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.261530 (E_RNA) where: Base-Base interactions energy: -504.279 where: short stacking energy: -214.378 Base-Backbone interact. energy: 1.683 local terms energy: -228.664932 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -61.941 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1082.483314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.483314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.823509 (E_RNA) where: Base-Base interactions energy: -758.064 where: short stacking energy: -307.206 Base-Backbone interact. energy: -1.078 local terms energy: -323.682346 where: bonds (distance) C4'-P energy: -62.129 bonds (distance) P-C4' energy: -56.318 flat angles C4'-P-C4' energy: -67.150 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -96.747 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1062.161384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.161384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.502041 (E_RNA) where: Base-Base interactions energy: -753.708 where: short stacking energy: -314.569 Base-Backbone interact. energy: -1.090 local terms energy: -308.704123 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -60.627 flat angles P-C4'-P energy: -49.833 tors. eta vs tors. theta energy: -93.883 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1019.511192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.511192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.986860 (E_RNA) where: Base-Base interactions energy: -707.704 where: short stacking energy: -298.821 Base-Backbone interact. energy: -0.234 local terms energy: -312.048440 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -71.615 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -95.962 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1016.950178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.950178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.507943 (E_RNA) where: Base-Base interactions energy: -711.622 where: short stacking energy: -296.380 Base-Backbone interact. energy: 1.323 local terms energy: -307.208471 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -59.140 flat angles P-C4'-P energy: -48.153 tors. eta vs tors. theta energy: -91.465 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -979.053113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.053113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.595413 (E_RNA) where: Base-Base interactions energy: -695.091 where: short stacking energy: -285.348 Base-Backbone interact. energy: 1.008 local terms energy: -286.511940 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -63.780 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -83.532 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -961.696458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.696458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.114070 (E_RNA) where: Base-Base interactions energy: -669.196 where: short stacking energy: -267.966 Base-Backbone interact. energy: 0.288 local terms energy: -293.205574 where: bonds (distance) C4'-P energy: -53.233 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -65.409 flat angles P-C4'-P energy: -43.221 tors. eta vs tors. theta energy: -82.510 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -935.911313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.911313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.727537 (E_RNA) where: Base-Base interactions energy: -647.615 where: short stacking energy: -282.780 Base-Backbone interact. energy: -0.456 local terms energy: -288.656847 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -46.423 tors. eta vs tors. theta energy: -84.950 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -895.379860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.379860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.562447 (E_RNA) where: Base-Base interactions energy: -635.908 where: short stacking energy: -246.702 Base-Backbone interact. energy: -0.193 local terms energy: -259.461723 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -65.916 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -794.200850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.200850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.945108 (E_RNA) where: Base-Base interactions energy: -568.580 where: short stacking energy: -228.720 Base-Backbone interact. energy: 0.615 local terms energy: -226.980122 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -64.328 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -698.904721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.904721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.572476 (E_RNA) where: Base-Base interactions energy: -472.414 where: short stacking energy: -189.193 Base-Backbone interact. energy: -1.388 local terms energy: -227.770284 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -44.205 tors. eta vs tors. theta energy: -53.239 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1081.690236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.690236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.289451 (E_RNA) where: Base-Base interactions energy: -754.579 where: short stacking energy: -311.320 Base-Backbone interact. energy: -0.208 local terms energy: -327.502905 where: bonds (distance) C4'-P energy: -59.629 bonds (distance) P-C4' energy: -62.372 flat angles C4'-P-C4' energy: -62.614 flat angles P-C4'-P energy: -49.731 tors. eta vs tors. theta energy: -93.157 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1061.273109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.273109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.536609 (E_RNA) where: Base-Base interactions energy: -742.347 where: short stacking energy: -316.640 Base-Backbone interact. energy: -0.075 local terms energy: -319.113780 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -61.618 flat angles C4'-P-C4' energy: -66.941 flat angles P-C4'-P energy: -48.858 tors. eta vs tors. theta energy: -95.143 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1038.191873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.191873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.703925 (E_RNA) where: Base-Base interactions energy: -736.691 where: short stacking energy: -316.086 Base-Backbone interact. energy: -0.096 local terms energy: -301.916886 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -67.458 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -96.762 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1024.190151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.190151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.614007 (E_RNA) where: Base-Base interactions energy: -710.860 where: short stacking energy: -297.363 Base-Backbone interact. energy: -1.595 local terms energy: -312.158359 where: bonds (distance) C4'-P energy: -55.887 bonds (distance) P-C4' energy: -59.756 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -41.458 tors. eta vs tors. theta energy: -95.837 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -981.146836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.146836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.391817 (E_RNA) where: Base-Base interactions energy: -688.859 where: short stacking energy: -281.466 Base-Backbone interact. energy: 2.565 local terms energy: -296.097342 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -59.719 flat angles C4'-P-C4' energy: -59.980 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -83.674 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -956.602994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.602994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.903258 (E_RNA) where: Base-Base interactions energy: -675.263 where: short stacking energy: -256.681 Base-Backbone interact. energy: -0.983 local terms energy: -280.656789 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -89.760 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -909.810805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.810805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.776387 (E_RNA) where: Base-Base interactions energy: -652.410 where: short stacking energy: -283.119 Base-Backbone interact. energy: 5.986 local terms energy: -264.352093 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -87.227 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -883.487191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.487191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.170367 (E_RNA) where: Base-Base interactions energy: -631.399 where: short stacking energy: -234.477 Base-Backbone interact. energy: 2.112 local terms energy: -254.882903 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -61.623 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -758.490986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.490986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.901316 (E_RNA) where: Base-Base interactions energy: -550.515 where: short stacking energy: -218.485 Base-Backbone interact. energy: 1.541 local terms energy: -214.926776 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -55.426 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -731.328871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.328871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.775797 (E_RNA) where: Base-Base interactions energy: -511.783 where: short stacking energy: -209.507 Base-Backbone interact. energy: -1.552 local terms energy: -225.440323 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1074.172430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.172430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.620972 (E_RNA) where: Base-Base interactions energy: -753.609 where: short stacking energy: -315.597 Base-Backbone interact. energy: -0.450 local terms energy: -320.562154 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -67.262 flat angles P-C4'-P energy: -50.735 tors. eta vs tors. theta energy: -93.572 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1064.284320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.284320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.673093 (E_RNA) where: Base-Base interactions energy: -730.489 where: short stacking energy: -309.509 Base-Backbone interact. energy: -0.287 local terms energy: -333.897280 where: bonds (distance) C4'-P energy: -62.001 bonds (distance) P-C4' energy: -60.173 flat angles C4'-P-C4' energy: -66.926 flat angles P-C4'-P energy: -48.653 tors. eta vs tors. theta energy: -96.144 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1049.566443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.566443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.728554 (E_RNA) where: Base-Base interactions energy: -744.087 where: short stacking energy: -315.359 Base-Backbone interact. energy: -0.212 local terms energy: -305.429723 where: bonds (distance) C4'-P energy: -58.392 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -61.653 flat angles P-C4'-P energy: -45.061 tors. eta vs tors. theta energy: -97.885 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1010.389058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.389058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.105323 (E_RNA) where: Base-Base interactions energy: -722.294 where: short stacking energy: -309.363 Base-Backbone interact. energy: -0.199 local terms energy: -288.612265 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -58.772 flat angles C4'-P-C4' energy: -62.686 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -89.654 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -975.030892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.030892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.741853 (E_RNA) where: Base-Base interactions energy: -695.272 where: short stacking energy: -287.680 Base-Backbone interact. energy: -2.872 local terms energy: -277.597884 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -84.679 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -976.966427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.966427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.355499 (E_RNA) where: Base-Base interactions energy: -706.936 where: short stacking energy: -289.904 Base-Backbone interact. energy: 1.890 local terms energy: -272.309149 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -66.582 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -85.046 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -956.344800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.344800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.648482 (E_RNA) where: Base-Base interactions energy: -689.859 where: short stacking energy: -286.742 Base-Backbone interact. energy: -2.413 local terms energy: -264.376242 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -78.038 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -908.514076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.514076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.941604 (E_RNA) where: Base-Base interactions energy: -661.696 where: short stacking energy: -273.155 Base-Backbone interact. energy: 0.611 local terms energy: -247.855759 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -70.739 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -831.853194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.853194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.192266 (E_RNA) where: Base-Base interactions energy: -608.914 where: short stacking energy: -246.240 Base-Backbone interact. energy: -0.349 local terms energy: -223.929185 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -60.543 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -690.341247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.341247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.843268 (E_RNA) where: Base-Base interactions energy: -490.696 where: short stacking energy: -213.946 Base-Backbone interact. energy: 0.697 local terms energy: -200.844538 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1078.003722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.003722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.489557 (E_RNA) where: Base-Base interactions energy: -754.458 where: short stacking energy: -317.850 Base-Backbone interact. energy: -0.216 local terms energy: -323.815936 where: bonds (distance) C4'-P energy: -59.997 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -61.123 flat angles P-C4'-P energy: -48.688 tors. eta vs tors. theta energy: -93.232 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1068.939628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.939628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.513680 (E_RNA) where: Base-Base interactions energy: -754.146 where: short stacking energy: -313.081 Base-Backbone interact. energy: -0.748 local terms energy: -314.620167 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -60.445 flat angles C4'-P-C4' energy: -63.671 flat angles P-C4'-P energy: -46.373 tors. eta vs tors. theta energy: -92.354 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1043.511753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.511753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.660604 (E_RNA) where: Base-Base interactions energy: -733.963 where: short stacking energy: -310.897 Base-Backbone interact. energy: -0.615 local terms energy: -309.082784 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -70.492 flat angles P-C4'-P energy: -44.429 tors. eta vs tors. theta energy: -93.011 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1004.573257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.573257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.084371 (E_RNA) where: Base-Base interactions energy: -714.860 where: short stacking energy: -290.568 Base-Backbone interact. energy: -0.641 local terms energy: -289.583386 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -60.422 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -84.107 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -970.992029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.992029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.119205 (E_RNA) where: Base-Base interactions energy: -693.886 where: short stacking energy: -286.179 Base-Backbone interact. energy: 1.151 local terms energy: -280.384998 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -61.219 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -83.454 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -968.434293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.434293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.333312 (E_RNA) where: Base-Base interactions energy: -694.434 where: short stacking energy: -275.934 Base-Backbone interact. energy: 0.135 local terms energy: -275.034941 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -54.360 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -80.653 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -926.078996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.078996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.773014 (E_RNA) where: Base-Base interactions energy: -652.794 where: short stacking energy: -257.500 Base-Backbone interact. energy: -1.073 local terms energy: -272.905574 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -75.762 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -910.999396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.999396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.304209 (E_RNA) where: Base-Base interactions energy: -644.227 where: short stacking energy: -262.012 Base-Backbone interact. energy: -1.024 local terms energy: -266.053559 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -63.246 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -71.840 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -791.402259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.402259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.250867 (E_RNA) where: Base-Base interactions energy: -558.288 where: short stacking energy: -215.898 Base-Backbone interact. energy: 1.981 local terms energy: -236.943496 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -56.357 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -53.478 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -693.460249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.460249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.439733 (E_RNA) where: Base-Base interactions energy: -484.549 where: short stacking energy: -203.454 Base-Backbone interact. energy: -1.049 local terms energy: -208.841180 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1082.254694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.254694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.837559 (E_RNA) where: Base-Base interactions energy: -762.286 where: short stacking energy: -313.849 Base-Backbone interact. energy: -0.905 local terms energy: -319.646564 where: bonds (distance) C4'-P energy: -54.164 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -69.094 flat angles P-C4'-P energy: -52.544 tors. eta vs tors. theta energy: -94.457 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1051.683387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.683387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.219638 (E_RNA) where: Base-Base interactions energy: -735.310 where: short stacking energy: -291.093 Base-Backbone interact. energy: -1.016 local terms energy: -315.893440 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -61.152 flat angles C4'-P-C4' energy: -59.940 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -92.880 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1046.923536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.923536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.869479 (E_RNA) where: Base-Base interactions energy: -749.407 where: short stacking energy: -318.037 Base-Backbone interact. energy: -0.442 local terms energy: -298.020716 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -57.414 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -97.328 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -987.648377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.648377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.907778 (E_RNA) where: Base-Base interactions energy: -693.629 where: short stacking energy: -280.216 Base-Backbone interact. energy: -1.601 local terms energy: -292.678276 where: bonds (distance) C4'-P energy: -52.608 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -60.148 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -88.868 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -982.679719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.679719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.288260 (E_RNA) where: Base-Base interactions energy: -699.544 where: short stacking energy: -285.206 Base-Backbone interact. energy: -1.069 local terms energy: -282.675342 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -58.528 flat angles C4'-P-C4' energy: -59.206 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -79.855 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -970.563194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.563194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.103126 (E_RNA) where: Base-Base interactions energy: -721.858 where: short stacking energy: -277.770 Base-Backbone interact. energy: -0.609 local terms energy: -248.635503 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -74.060 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -943.721325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.721325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.188025 (E_RNA) where: Base-Base interactions energy: -679.178 where: short stacking energy: -284.471 Base-Backbone interact. energy: -1.801 local terms energy: -263.208971 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -83.891 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -904.250661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.250661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.224905 (E_RNA) where: Base-Base interactions energy: -666.385 where: short stacking energy: -258.229 Base-Backbone interact. energy: 1.169 local terms energy: -240.008745 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -69.779 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -778.832983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.832983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.547322 (E_RNA) where: Base-Base interactions energy: -568.966 where: short stacking energy: -224.766 Base-Backbone interact. energy: 3.378 local terms energy: -213.960052 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -690.090333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.090333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.418207 (E_RNA) where: Base-Base interactions energy: -463.041 where: short stacking energy: -198.995 Base-Backbone interact. energy: -0.499 local terms energy: -227.877702 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -65.542 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1091.011474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.011474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.588349 (E_RNA) where: Base-Base interactions energy: -773.958 where: short stacking energy: -309.423 Base-Backbone interact. energy: -0.328 local terms energy: -317.301525 where: bonds (distance) C4'-P energy: -58.151 bonds (distance) P-C4' energy: -62.501 flat angles C4'-P-C4' energy: -65.417 flat angles P-C4'-P energy: -38.025 tors. eta vs tors. theta energy: -93.208 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1068.036494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.036494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.372590 (E_RNA) where: Base-Base interactions energy: -768.350 where: short stacking energy: -318.023 Base-Backbone interact. energy: -0.808 local terms energy: -299.214891 where: bonds (distance) C4'-P energy: -55.306 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -46.232 tors. eta vs tors. theta energy: -89.143 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1005.105970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.105970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.355495 (E_RNA) where: Base-Base interactions energy: -697.655 where: short stacking energy: -296.839 Base-Backbone interact. energy: -1.309 local terms energy: -306.392392 where: bonds (distance) C4'-P energy: -57.984 bonds (distance) P-C4' energy: -58.033 flat angles C4'-P-C4' energy: -66.168 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -88.797 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1037.943456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.943456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.760619 (E_RNA) where: Base-Base interactions energy: -744.561 where: short stacking energy: -310.937 Base-Backbone interact. energy: -0.706 local terms energy: -293.493640 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -61.245 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -97.147 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -989.119785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.119785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.886785 (E_RNA) where: Base-Base interactions energy: -695.612 where: short stacking energy: -297.141 Base-Backbone interact. energy: -0.741 local terms energy: -293.533844 where: bonds (distance) C4'-P energy: -56.738 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -61.949 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -81.229 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -962.972705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.972705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.872148 (E_RNA) where: Base-Base interactions energy: -681.010 where: short stacking energy: -272.790 Base-Backbone interact. energy: -1.602 local terms energy: -282.259710 where: bonds (distance) C4'-P energy: -56.865 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -87.300 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -924.101047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.101047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.834457 (E_RNA) where: Base-Base interactions energy: -661.324 where: short stacking energy: -266.948 Base-Backbone interact. energy: -0.673 local terms energy: -262.837543 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -73.763 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -881.483692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.483692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.739365 (E_RNA) where: Base-Base interactions energy: -642.170 where: short stacking energy: -255.293 Base-Backbone interact. energy: 2.485 local terms energy: -242.054480 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -66.992 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -763.364697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.364697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.437564 (E_RNA) where: Base-Base interactions energy: -546.192 where: short stacking energy: -224.401 Base-Backbone interact. energy: -0.083 local terms energy: -218.162883 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -712.072331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.072331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.742108 (E_RNA) where: Base-Base interactions energy: -491.362 where: short stacking energy: -206.531 Base-Backbone interact. energy: 1.844 local terms energy: -225.224242 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1078.668417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.668417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.266405 (E_RNA) where: Base-Base interactions energy: -763.558 where: short stacking energy: -327.538 Base-Backbone interact. energy: -0.404 local terms energy: -315.304344 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -58.678 flat angles C4'-P-C4' energy: -64.794 flat angles P-C4'-P energy: -53.631 tors. eta vs tors. theta energy: -87.820 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1067.125383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.125383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.398927 (E_RNA) where: Base-Base interactions energy: -752.263 where: short stacking energy: -297.752 Base-Backbone interact. energy: -0.609 local terms energy: -314.526890 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -67.723 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -94.336 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1048.167905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.167905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.463608 (E_RNA) where: Base-Base interactions energy: -733.416 where: short stacking energy: -305.654 Base-Backbone interact. energy: -0.591 local terms energy: -314.456355 where: bonds (distance) C4'-P energy: -59.291 bonds (distance) P-C4' energy: -65.058 flat angles C4'-P-C4' energy: -66.375 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -87.524 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1019.076635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.076635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.312385 (E_RNA) where: Base-Base interactions energy: -713.452 where: short stacking energy: -300.799 Base-Backbone interact. energy: -0.582 local terms energy: -306.277900 where: bonds (distance) C4'-P energy: -61.340 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -69.923 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -96.111 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -976.971565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.971565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.404617 (E_RNA) where: Base-Base interactions energy: -712.188 where: short stacking energy: -288.135 Base-Backbone interact. energy: -1.084 local terms energy: -264.132682 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -77.170 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -975.423919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.423919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.606646 (E_RNA) where: Base-Base interactions energy: -683.350 where: short stacking energy: -263.391 Base-Backbone interact. energy: -2.139 local terms energy: -290.116964 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -57.419 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -78.081 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -909.471421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.471421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.140392 (E_RNA) where: Base-Base interactions energy: -657.186 where: short stacking energy: -256.875 Base-Backbone interact. energy: -2.643 local terms energy: -250.310982 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -75.085 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -880.935423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.935423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.430151 (E_RNA) where: Base-Base interactions energy: -640.782 where: short stacking energy: -239.795 Base-Backbone interact. energy: 4.290 local terms energy: -244.938741 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -59.046 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -64.203 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -768.676900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.676900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.234963 (E_RNA) where: Base-Base interactions energy: -544.676 where: short stacking energy: -208.723 Base-Backbone interact. energy: 2.633 local terms energy: -227.191507 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -56.605 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -723.921779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.921779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.189896 (E_RNA) where: Base-Base interactions energy: -514.744 where: short stacking energy: -213.826 Base-Backbone interact. energy: 0.105 local terms energy: -210.550713 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1082.588520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.588520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.716878 (E_RNA) where: Base-Base interactions energy: -752.738 where: short stacking energy: -322.265 Base-Backbone interact. energy: -1.087 local terms energy: -328.892217 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -58.909 flat angles C4'-P-C4' energy: -67.273 flat angles P-C4'-P energy: -45.913 tors. eta vs tors. theta energy: -96.769 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1056.651722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.651722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.336805 (E_RNA) where: Base-Base interactions energy: -736.999 where: short stacking energy: -310.854 Base-Backbone interact. energy: -1.807 local terms energy: -318.530777 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -63.164 flat angles C4'-P-C4' energy: -66.517 flat angles P-C4'-P energy: -45.413 tors. eta vs tors. theta energy: -90.787 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1045.108272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.108272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.155473 (E_RNA) where: Base-Base interactions energy: -732.526 where: short stacking energy: -309.271 Base-Backbone interact. energy: -1.343 local terms energy: -312.286963 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -61.185 flat angles C4'-P-C4' energy: -68.439 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -92.240 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1005.114277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.114277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.822463 (E_RNA) where: Base-Base interactions energy: -703.957 where: short stacking energy: -309.168 Base-Backbone interact. energy: -0.507 local terms energy: -301.358281 where: bonds (distance) C4'-P energy: -56.782 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -62.382 flat angles P-C4'-P energy: -42.467 tors. eta vs tors. theta energy: -88.891 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -977.232166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.232166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.693685 (E_RNA) where: Base-Base interactions energy: -703.608 where: short stacking energy: -291.496 Base-Backbone interact. energy: -0.935 local terms energy: -273.151156 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -58.279 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -84.095 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -949.302275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.302275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.505432 (E_RNA) where: Base-Base interactions energy: -686.782 where: short stacking energy: -291.470 Base-Backbone interact. energy: 0.029 local terms energy: -262.752691 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -65.432 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -72.890 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -902.231818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.231818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.380493 (E_RNA) where: Base-Base interactions energy: -652.548 where: short stacking energy: -257.532 Base-Backbone interact. energy: -0.591 local terms energy: -249.241344 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -59.221 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -71.409 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -872.557681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.557681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.886731 (E_RNA) where: Base-Base interactions energy: -637.687 where: short stacking energy: -254.075 Base-Backbone interact. energy: 4.702 local terms energy: -239.902281 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -65.575 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -751.987499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.987499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.697487 (E_RNA) where: Base-Base interactions energy: -537.095 where: short stacking energy: -204.113 Base-Backbone interact. energy: 2.873 local terms energy: -218.475864 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -60.175 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -751.542986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.542986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.530716 (E_RNA) where: Base-Base interactions energy: -536.505 where: short stacking energy: -209.213 Base-Backbone interact. energy: 1.458 local terms energy: -217.483351 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -55.168 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1090.078689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.078689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.637047 (E_RNA) where: Base-Base interactions energy: -768.977 where: short stacking energy: -320.444 Base-Backbone interact. energy: -0.449 local terms energy: -321.211257 where: bonds (distance) C4'-P energy: -51.334 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -64.993 flat angles P-C4'-P energy: -46.718 tors. eta vs tors. theta energy: -103.758 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1071.465443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.465443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.146762 (E_RNA) where: Base-Base interactions energy: -741.246 where: short stacking energy: -322.122 Base-Backbone interact. energy: -0.450 local terms energy: -330.451305 where: bonds (distance) C4'-P energy: -63.367 bonds (distance) P-C4' energy: -61.836 flat angles C4'-P-C4' energy: -66.223 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -93.318 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1043.026905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.026905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.291921 (E_RNA) where: Base-Base interactions energy: -755.020 where: short stacking energy: -298.645 Base-Backbone interact. energy: -1.683 local terms energy: -287.589095 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -65.188 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -89.643 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -995.331109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.331109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.916465 (E_RNA) where: Base-Base interactions energy: -696.264 where: short stacking energy: -297.184 Base-Backbone interact. energy: -1.228 local terms energy: -298.424929 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -68.993 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -87.094 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -996.547949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.547949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.098209 (E_RNA) where: Base-Base interactions energy: -723.260 where: short stacking energy: -291.887 Base-Backbone interact. energy: 0.348 local terms energy: -274.186429 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -86.202 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -965.243045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.243045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.586873 (E_RNA) where: Base-Base interactions energy: -709.602 where: short stacking energy: -280.360 Base-Backbone interact. energy: -0.585 local terms energy: -257.399669 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -77.847 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -906.131023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.131023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.716723 (E_RNA) where: Base-Base interactions energy: -657.500 where: short stacking energy: -264.513 Base-Backbone interact. energy: 5.529 local terms energy: -254.745902 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -75.413 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -903.481268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.481268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.721306 (E_RNA) where: Base-Base interactions energy: -651.489 where: short stacking energy: -272.412 Base-Backbone interact. energy: 1.903 local terms energy: -256.134667 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -63.581 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -78.861 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -752.533174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.533174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.400154 (E_RNA) where: Base-Base interactions energy: -520.926 where: short stacking energy: -205.687 Base-Backbone interact. energy: 2.525 local terms energy: -234.999885 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -58.929 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -708.673251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.673251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.864770 (E_RNA) where: Base-Base interactions energy: -492.640 where: short stacking energy: -191.203 Base-Backbone interact. energy: -1.778 local terms energy: -215.447070 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1090.916424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.916424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.248810 (E_RNA) where: Base-Base interactions energy: -780.926 where: short stacking energy: -320.352 Base-Backbone interact. energy: -0.512 local terms energy: -309.811044 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -70.210 flat angles P-C4'-P energy: -45.676 tors. eta vs tors. theta energy: -93.880 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1065.604436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.604436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.951396 (E_RNA) where: Base-Base interactions energy: -757.485 where: short stacking energy: -311.018 Base-Backbone interact. energy: -0.681 local terms energy: -308.786151 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -67.300 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -101.659 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1050.453459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.453459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.116116 (E_RNA) where: Base-Base interactions energy: -739.571 where: short stacking energy: -320.732 Base-Backbone interact. energy: -1.063 local terms energy: -310.482148 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -63.117 flat angles C4'-P-C4' energy: -57.472 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -93.689 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1002.280995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.280995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.751506 (E_RNA) where: Base-Base interactions energy: -727.538 where: short stacking energy: -296.853 Base-Backbone interact. energy: -1.436 local terms energy: -273.777911 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -62.800 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -80.413 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -967.484131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.484131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.026624 (E_RNA) where: Base-Base interactions energy: -686.787 where: short stacking energy: -278.768 Base-Backbone interact. energy: -0.489 local terms energy: -280.750682 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -57.414 flat angles C4'-P-C4' energy: -62.241 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -82.029 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -976.214012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.214012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.668377 (E_RNA) where: Base-Base interactions energy: -690.229 where: short stacking energy: -293.084 Base-Backbone interact. energy: -0.211 local terms energy: -286.228709 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -58.644 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -80.836 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -906.042824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.042824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.309801 (E_RNA) where: Base-Base interactions energy: -655.334 where: short stacking energy: -259.797 Base-Backbone interact. energy: 2.857 local terms energy: -253.832181 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -72.931 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -874.880866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.880866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.983330 (E_RNA) where: Base-Base interactions energy: -625.712 where: short stacking energy: -256.248 Base-Backbone interact. energy: 1.589 local terms energy: -251.860056 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -62.567 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -66.948 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -796.873035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.873035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.812182 (E_RNA) where: Base-Base interactions energy: -565.706 where: short stacking energy: -237.913 Base-Backbone interact. energy: 0.713 local terms energy: -232.819789 where: bonds (distance) C4'-P energy: -55.099 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -60.786 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -704.223744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.223744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.380122 (E_RNA) where: Base-Base interactions energy: -490.767 where: short stacking energy: -175.973 Base-Backbone interact. energy: 0.331 local terms energy: -214.944416 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1075.814409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.814409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.238606 (E_RNA) where: Base-Base interactions energy: -757.122 where: short stacking energy: -322.552 Base-Backbone interact. energy: -0.313 local terms energy: -318.803568 where: bonds (distance) C4'-P energy: -60.001 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -62.863 flat angles P-C4'-P energy: -46.963 tors. eta vs tors. theta energy: -92.718 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1060.244020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.244020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.796286 (E_RNA) where: Base-Base interactions energy: -750.342 where: short stacking energy: -324.767 Base-Backbone interact. energy: -1.833 local terms energy: -308.620985 where: bonds (distance) C4'-P energy: -55.965 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -64.738 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -91.508 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1043.139487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.139487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.798822 (E_RNA) where: Base-Base interactions energy: -731.233 where: short stacking energy: -310.556 Base-Backbone interact. energy: 0.536 local terms energy: -313.102090 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -65.625 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -48.281 tors. eta vs tors. theta energy: -94.535 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -996.067054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.067054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.614278 (E_RNA) where: Base-Base interactions energy: -699.708 where: short stacking energy: -277.121 Base-Backbone interact. energy: -0.484 local terms energy: -296.423064 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -84.910 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -983.516252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.516252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.524446 (E_RNA) where: Base-Base interactions energy: -691.683 where: short stacking energy: -276.315 Base-Backbone interact. energy: -0.631 local terms energy: -292.210547 where: bonds (distance) C4'-P energy: -57.177 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -62.088 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -80.735 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -964.514061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.514061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.866486 (E_RNA) where: Base-Base interactions energy: -693.469 where: short stacking energy: -275.980 Base-Backbone interact. energy: -0.563 local terms energy: -270.834588 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -82.821 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -922.468713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.468713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.080438 (E_RNA) where: Base-Base interactions energy: -657.805 where: short stacking energy: -262.177 Base-Backbone interact. energy: -1.867 local terms energy: -263.408386 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -46.968 tors. eta vs tors. theta energy: -77.392 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -931.386318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.386318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.182607 (E_RNA) where: Base-Base interactions energy: -661.670 where: short stacking energy: -268.390 Base-Backbone interact. energy: 0.566 local terms energy: -272.079169 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -77.530 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -792.554121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.554121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.919348 (E_RNA) where: Base-Base interactions energy: -557.974 where: short stacking energy: -221.536 Base-Backbone interact. energy: -1.345 local terms energy: -234.600604 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -55.620 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -738.097809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.097809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.215199 (E_RNA) where: Base-Base interactions energy: -508.449 where: short stacking energy: -203.698 Base-Backbone interact. energy: -1.561 local terms energy: -228.205319 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -55.492 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1079.506041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.506041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.038915 (E_RNA) where: Base-Base interactions energy: -768.618 where: short stacking energy: -312.148 Base-Backbone interact. energy: -0.084 local terms energy: -311.337038 where: bonds (distance) C4'-P energy: -58.821 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -62.360 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -90.770 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1049.200171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.200171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.396283 (E_RNA) where: Base-Base interactions energy: -749.821 where: short stacking energy: -318.102 Base-Backbone interact. energy: 1.602 local terms energy: -302.176735 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -44.374 tors. eta vs tors. theta energy: -94.023 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1055.807225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.807225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.318798 (E_RNA) where: Base-Base interactions energy: -738.468 where: short stacking energy: -314.104 Base-Backbone interact. energy: -0.517 local terms energy: -317.333844 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -65.786 flat angles P-C4'-P energy: -45.667 tors. eta vs tors. theta energy: -94.913 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -992.481343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.481343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.056635 (E_RNA) where: Base-Base interactions energy: -725.190 where: short stacking energy: -277.312 Base-Backbone interact. energy: -0.070 local terms energy: -267.796504 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -60.852 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -85.867 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -976.483940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.483940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.041087 (E_RNA) where: Base-Base interactions energy: -696.968 where: short stacking energy: -279.240 Base-Backbone interact. energy: -0.563 local terms energy: -279.509894 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -83.755 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -949.003304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.003304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.393860 (E_RNA) where: Base-Base interactions energy: -675.672 where: short stacking energy: -288.956 Base-Backbone interact. energy: 0.781 local terms energy: -275.502178 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -60.006 flat angles P-C4'-P energy: -47.301 tors. eta vs tors. theta energy: -87.973 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -940.467763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.467763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.194219 (E_RNA) where: Base-Base interactions energy: -670.233 where: short stacking energy: -286.904 Base-Backbone interact. energy: 0.844 local terms energy: -272.804662 where: bonds (distance) C4'-P energy: -58.736 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -83.434 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -893.105592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.105592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.912965 (E_RNA) where: Base-Base interactions energy: -629.261 where: short stacking energy: -258.652 Base-Backbone interact. energy: -0.837 local terms energy: -263.814932 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -73.624 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -794.085146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.085146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.501603 (E_RNA) where: Base-Base interactions energy: -558.152 where: short stacking energy: -230.895 Base-Backbone interact. energy: 1.092 local terms energy: -238.441917 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -54.311 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -60.703 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -759.140521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.140521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.492502 (E_RNA) where: Base-Base interactions energy: -547.847 where: short stacking energy: -233.363 Base-Backbone interact. energy: -0.140 local terms energy: -211.505148 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -58.772 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1091.365824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.365824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.674549 (E_RNA) where: Base-Base interactions energy: -765.845 where: short stacking energy: -305.163 Base-Backbone interact. energy: 0.251 local terms energy: -326.080632 where: bonds (distance) C4'-P energy: -60.298 bonds (distance) P-C4' energy: -58.820 flat angles C4'-P-C4' energy: -67.713 flat angles P-C4'-P energy: -47.261 tors. eta vs tors. theta energy: -91.989 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1059.858707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.858707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.140203 (E_RNA) where: Base-Base interactions energy: -745.189 where: short stacking energy: -316.085 Base-Backbone interact. energy: -1.517 local terms energy: -313.434369 where: bonds (distance) C4'-P energy: -57.308 bonds (distance) P-C4' energy: -59.716 flat angles C4'-P-C4' energy: -64.323 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -87.634 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1071.403612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.403612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.551481 (E_RNA) where: Base-Base interactions energy: -750.492 where: short stacking energy: -319.068 Base-Backbone interact. energy: -1.187 local terms energy: -320.872622 where: bonds (distance) C4'-P energy: -57.784 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -60.199 flat angles P-C4'-P energy: -48.849 tors. eta vs tors. theta energy: -100.089 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1000.895442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.895442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.655766 (E_RNA) where: Base-Base interactions energy: -711.050 where: short stacking energy: -294.705 Base-Backbone interact. energy: -0.347 local terms energy: -290.259350 where: bonds (distance) C4'-P energy: -52.715 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -63.456 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -84.457 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -976.865247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.865247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.363016 (E_RNA) where: Base-Base interactions energy: -695.446 where: short stacking energy: -287.729 Base-Backbone interact. energy: -2.788 local terms energy: -279.129459 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -58.432 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -86.763 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -960.353531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.353531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.789132 (E_RNA) where: Base-Base interactions energy: -686.075 where: short stacking energy: -273.142 Base-Backbone interact. energy: -1.622 local terms energy: -273.092218 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -78.506 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -934.554989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.554989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.267246 (E_RNA) where: Base-Base interactions energy: -670.078 where: short stacking energy: -268.233 Base-Backbone interact. energy: 1.439 local terms energy: -266.628254 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -80.829 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -879.203163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.203163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.968509 (E_RNA) where: Base-Base interactions energy: -651.207 where: short stacking energy: -271.919 Base-Backbone interact. energy: -1.109 local terms energy: -227.651785 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -73.684 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -737.708144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.708144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.540108 (E_RNA) where: Base-Base interactions energy: -518.356 where: short stacking energy: -211.490 Base-Backbone interact. energy: -1.092 local terms energy: -220.092755 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -734.373481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.373481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.178341 (E_RNA) where: Base-Base interactions energy: -523.228 where: short stacking energy: -214.172 Base-Backbone interact. energy: -0.432 local terms energy: -211.518103 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -54.701 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1108.962189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.962189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.578497 (E_RNA) where: Base-Base interactions energy: -782.682 where: short stacking energy: -325.847 Base-Backbone interact. energy: -0.046 local terms energy: -326.850063 where: bonds (distance) C4'-P energy: -56.227 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -65.586 flat angles P-C4'-P energy: -52.588 tors. eta vs tors. theta energy: -97.359 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1064.932539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.932539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.195161 (E_RNA) where: Base-Base interactions energy: -765.225 where: short stacking energy: -310.042 Base-Backbone interact. energy: -1.499 local terms energy: -298.472055 where: bonds (distance) C4'-P energy: -60.195 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -63.112 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -88.523 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1050.905783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.905783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.504699 (E_RNA) where: Base-Base interactions energy: -749.722 where: short stacking energy: -309.974 Base-Backbone interact. energy: -0.369 local terms energy: -301.414091 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -44.017 tors. eta vs tors. theta energy: -91.320 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1012.281349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.281349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.785161 (E_RNA) where: Base-Base interactions energy: -713.876 where: short stacking energy: -291.271 Base-Backbone interact. energy: 0.519 local terms energy: -299.427970 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -59.835 flat angles C4'-P-C4' energy: -69.020 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -85.744 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -963.179318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.179318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.295512 (E_RNA) where: Base-Base interactions energy: -707.388 where: short stacking energy: -284.814 Base-Backbone interact. energy: -0.602 local terms energy: -255.305691 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -76.361 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -940.126609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.126609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.683323 (E_RNA) where: Base-Base interactions energy: -659.789 where: short stacking energy: -257.702 Base-Backbone interact. energy: -1.689 local terms energy: -279.204774 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -74.112 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -930.181094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.181094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.775438 (E_RNA) where: Base-Base interactions energy: -670.759 where: short stacking energy: -261.687 Base-Backbone interact. energy: 2.756 local terms energy: -262.772266 where: bonds (distance) C4'-P energy: -54.271 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -61.438 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -77.910 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -866.079314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.079314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.478727 (E_RNA) where: Base-Base interactions energy: -644.751 where: short stacking energy: -253.282 Base-Backbone interact. energy: -1.026 local terms energy: -220.701453 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -68.135 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -817.606724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.606724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.355873 (E_RNA) where: Base-Base interactions energy: -578.949 where: short stacking energy: -237.677 Base-Backbone interact. energy: -0.849 local terms energy: -238.557611 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -63.945 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -746.961097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.961097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.358159 (E_RNA) where: Base-Base interactions energy: -512.426 where: short stacking energy: -210.987 Base-Backbone interact. energy: 0.113 local terms energy: -238.045177 where: bonds (distance) C4'-P energy: -51.895 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -57.503 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1088.035302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.035302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.571672 (E_RNA) where: Base-Base interactions energy: -767.190 where: short stacking energy: -333.496 Base-Backbone interact. energy: -0.753 local terms energy: -320.628449 where: bonds (distance) C4'-P energy: -56.053 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -68.659 flat angles P-C4'-P energy: -48.185 tors. eta vs tors. theta energy: -94.377 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1068.661133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.661133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.090229 (E_RNA) where: Base-Base interactions energy: -748.992 where: short stacking energy: -305.698 Base-Backbone interact. energy: -1.024 local terms energy: -319.074204 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -67.650 flat angles P-C4'-P energy: -44.129 tors. eta vs tors. theta energy: -96.645 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1027.002981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.002981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.280321 (E_RNA) where: Base-Base interactions energy: -735.252 where: short stacking energy: -302.410 Base-Backbone interact. energy: -0.390 local terms energy: -291.638219 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -57.745 flat angles C4'-P-C4' energy: -65.601 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -93.857 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1004.568386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.568386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.882671 (E_RNA) where: Base-Base interactions energy: -714.304 where: short stacking energy: -282.269 Base-Backbone interact. energy: -0.240 local terms energy: -291.338463 where: bonds (distance) C4'-P energy: -61.423 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -64.535 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -79.028 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1004.787689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.787689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.848365 (E_RNA) where: Base-Base interactions energy: -726.173 where: short stacking energy: -295.605 Base-Backbone interact. energy: -1.199 local terms energy: -278.475690 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -59.032 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -88.831 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -945.581218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.581218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.706220 (E_RNA) where: Base-Base interactions energy: -674.697 where: short stacking energy: -279.610 Base-Backbone interact. energy: 0.560 local terms energy: -272.569817 where: bonds (distance) C4'-P energy: -59.289 bonds (distance) P-C4' energy: -56.271 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -71.190 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -959.817850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.817850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.240045 (E_RNA) where: Base-Base interactions energy: -691.271 where: short stacking energy: -283.825 Base-Backbone interact. energy: 1.846 local terms energy: -270.815308 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -60.240 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -83.749 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -885.423182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.423182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.966378 (E_RNA) where: Base-Base interactions energy: -635.207 where: short stacking energy: -256.096 Base-Backbone interact. energy: 1.632 local terms energy: -252.391385 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -76.838 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -777.338578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.338578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.756232 (E_RNA) where: Base-Base interactions energy: -555.611 where: short stacking energy: -229.152 Base-Backbone interact. energy: 1.807 local terms energy: -223.951871 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -54.187 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -727.865843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.865843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.796054 (E_RNA) where: Base-Base interactions energy: -515.288 where: short stacking energy: -200.741 Base-Backbone interact. energy: -0.406 local terms energy: -215.101993 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1091.200619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.200619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.845509 (E_RNA) where: Base-Base interactions energy: -771.556 where: short stacking energy: -308.257 Base-Backbone interact. energy: -0.671 local terms energy: -319.618249 where: bonds (distance) C4'-P energy: -57.209 bonds (distance) P-C4' energy: -59.636 flat angles C4'-P-C4' energy: -63.983 flat angles P-C4'-P energy: -49.231 tors. eta vs tors. theta energy: -89.559 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1060.388435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.388435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.447344 (E_RNA) where: Base-Base interactions energy: -752.919 where: short stacking energy: -329.562 Base-Backbone interact. energy: 0.157 local terms energy: -307.685652 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -59.487 flat angles P-C4'-P energy: -48.147 tors. eta vs tors. theta energy: -94.388 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1054.530048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.530048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.049536 (E_RNA) where: Base-Base interactions energy: -754.474 where: short stacking energy: -314.469 Base-Backbone interact. energy: -1.221 local terms energy: -299.353869 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -61.487 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -94.925 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1038.243436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.243436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.280764 (E_RNA) where: Base-Base interactions energy: -743.918 where: short stacking energy: -313.420 Base-Backbone interact. energy: 1.916 local terms energy: -298.279698 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -63.889 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -95.216 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -963.278622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.278622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.686726 (E_RNA) where: Base-Base interactions energy: -687.570 where: short stacking energy: -274.652 Base-Backbone interact. energy: -0.126 local terms energy: -275.990656 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -79.536 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -967.335599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.335599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.851161 (E_RNA) where: Base-Base interactions energy: -679.311 where: short stacking energy: -275.864 Base-Backbone interact. energy: -0.390 local terms energy: -288.149923 where: bonds (distance) C4'-P energy: -56.172 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -85.845 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -914.971310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.971310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.826625 (E_RNA) where: Base-Base interactions energy: -649.696 where: short stacking energy: -267.898 Base-Backbone interact. energy: 1.028 local terms energy: -267.159233 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -81.691 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -869.151371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.151371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.691001 (E_RNA) where: Base-Base interactions energy: -628.445 where: short stacking energy: -248.835 Base-Backbone interact. energy: -1.218 local terms energy: -240.028934 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -67.053 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -813.514433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.514433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.501950 (E_RNA) where: Base-Base interactions energy: -559.373 where: short stacking energy: -221.388 Base-Backbone interact. energy: 1.324 local terms energy: -258.452672 where: bonds (distance) C4'-P energy: -56.225 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -55.783 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -770.503598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.503598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.824330 (E_RNA) where: Base-Base interactions energy: -568.054 where: short stacking energy: -230.430 Base-Backbone interact. energy: 1.256 local terms energy: -205.026845 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -58.647 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1083.204968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.204968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.709789 (E_RNA) where: Base-Base interactions energy: -779.768 where: short stacking energy: -302.869 Base-Backbone interact. energy: -0.018 local terms energy: -303.924301 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -65.839 flat angles P-C4'-P energy: -45.776 tors. eta vs tors. theta energy: -86.803 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1072.289616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.289616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.743360 (E_RNA) where: Base-Base interactions energy: -764.965 where: short stacking energy: -306.941 Base-Backbone interact. energy: -2.224 local terms energy: -305.554515 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -90.976 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1045.086146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.086146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.181024 (E_RNA) where: Base-Base interactions energy: -742.539 where: short stacking energy: -309.237 Base-Backbone interact. energy: -0.533 local terms energy: -302.109710 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -58.942 flat angles C4'-P-C4' energy: -64.264 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -94.770 Dist. restrs. and SS energy: 0.095 (S_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: -1031.641599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.641599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.125343 (E_RNA) where: Base-Base interactions energy: -744.443 where: short stacking energy: -295.094 Base-Backbone interact. energy: -0.345 local terms energy: -287.337009 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -42.797 tors. eta vs tors. theta energy: -90.288 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -973.666085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.666085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.045749 (E_RNA) where: Base-Base interactions energy: -699.024 where: short stacking energy: -288.861 Base-Backbone interact. energy: 0.166 local terms energy: -275.188165 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -81.955 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -996.291525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.291525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.146274 (E_RNA) where: Base-Base interactions energy: -696.911 where: short stacking energy: -292.040 Base-Backbone interact. energy: 0.440 local terms energy: -300.675745 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -63.138 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -87.671 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -928.215443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.215443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.734863 (E_RNA) where: Base-Base interactions energy: -648.317 where: short stacking energy: -275.997 Base-Backbone interact. energy: 0.864 local terms energy: -281.282101 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -64.807 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -82.149 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -837.486076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.486076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.603989 (E_RNA) where: Base-Base interactions energy: -609.550 where: short stacking energy: -251.180 Base-Backbone interact. energy: -0.888 local terms energy: -228.166320 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -66.183 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -801.041430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.041430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.918043 (E_RNA) where: Base-Base interactions energy: -583.208 where: short stacking energy: -248.289 Base-Backbone interact. energy: 1.540 local terms energy: -220.249398 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -732.364696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.364696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.215824 (E_RNA) where: Base-Base interactions energy: -517.953 where: short stacking energy: -218.397 Base-Backbone interact. energy: -1.007 local terms energy: -215.256455 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -53.710 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1076.132270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.132270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.322551 (E_RNA) where: Base-Base interactions energy: -770.038 where: short stacking energy: -305.095 Base-Backbone interact. energy: -1.350 local terms energy: -304.934551 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -55.755 flat angles C4'-P-C4' energy: -71.497 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -85.779 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1060.297898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.297898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.740155 (E_RNA) where: Base-Base interactions energy: -753.170 where: short stacking energy: -306.673 Base-Backbone interact. energy: -0.306 local terms energy: -307.264337 where: bonds (distance) C4'-P energy: -52.987 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -64.112 flat angles P-C4'-P energy: -48.947 tors. eta vs tors. theta energy: -87.885 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1027.943670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.943670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.271618 (E_RNA) where: Base-Base interactions energy: -738.064 where: short stacking energy: -305.433 Base-Backbone interact. energy: -0.255 local terms energy: -289.952214 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -64.944 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -91.712 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1035.733636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.733636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.144928 (E_RNA) where: Base-Base interactions energy: -740.839 where: short stacking energy: -307.687 Base-Backbone interact. energy: 0.040 local terms energy: -295.345693 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -65.393 flat angles P-C4'-P energy: -49.433 tors. eta vs tors. theta energy: -86.156 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1010.848007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.848007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.031138 (E_RNA) where: Base-Base interactions energy: -721.047 where: short stacking energy: -293.355 Base-Backbone interact. energy: -0.809 local terms energy: -289.176001 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -83.799 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -953.826141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.826141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.240892 (E_RNA) where: Base-Base interactions energy: -662.254 where: short stacking energy: -278.406 Base-Backbone interact. energy: -1.162 local terms energy: -291.824694 where: bonds (distance) C4'-P energy: -52.694 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -62.772 flat angles P-C4'-P energy: -44.575 tors. eta vs tors. theta energy: -79.134 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -925.373690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.373690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.475421 (E_RNA) where: Base-Base interactions energy: -651.773 where: short stacking energy: -272.154 Base-Backbone interact. energy: 2.258 local terms energy: -276.960979 where: bonds (distance) C4'-P energy: -53.733 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -78.459 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -875.837903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.837903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.596629 (E_RNA) where: Base-Base interactions energy: -618.157 where: short stacking energy: -260.952 Base-Backbone interact. energy: -0.073 local terms energy: -258.365727 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -75.624 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -791.035361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.035361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.122955 (E_RNA) where: Base-Base interactions energy: -562.496 where: short stacking energy: -225.744 Base-Backbone interact. energy: -1.856 local terms energy: -227.771023 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -56.075 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -747.299320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.299320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.711927 (E_RNA) where: Base-Base interactions energy: -540.348 where: short stacking energy: -230.574 Base-Backbone interact. energy: -0.957 local terms energy: -206.407674 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -60.209 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1096.304387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.304387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.641877 (E_RNA) where: Base-Base interactions energy: -775.996 where: short stacking energy: -319.310 Base-Backbone interact. energy: -1.209 local terms energy: -319.437548 where: bonds (distance) C4'-P energy: -58.832 bonds (distance) P-C4' energy: -58.943 flat angles C4'-P-C4' energy: -65.027 flat angles P-C4'-P energy: -47.675 tors. eta vs tors. theta energy: -88.961 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1063.913394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.913394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.471850 (E_RNA) where: Base-Base interactions energy: -750.191 where: short stacking energy: -311.059 Base-Backbone interact. energy: -0.563 local terms energy: -313.718228 where: bonds (distance) C4'-P energy: -57.494 bonds (distance) P-C4' energy: -59.724 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -49.538 tors. eta vs tors. theta energy: -86.692 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1050.430142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.430142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.879360 (E_RNA) where: Base-Base interactions energy: -741.330 where: short stacking energy: -310.424 Base-Backbone interact. energy: -0.975 local terms energy: -308.574220 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -60.025 flat angles P-C4'-P energy: -50.363 tors. eta vs tors. theta energy: -97.435 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1025.629859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.629859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.017894 (E_RNA) where: Base-Base interactions energy: -721.823 where: short stacking energy: -306.058 Base-Backbone interact. energy: -1.442 local terms energy: -302.752821 where: bonds (distance) C4'-P energy: -50.935 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -67.939 flat angles P-C4'-P energy: -45.796 tors. eta vs tors. theta energy: -81.607 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -996.783942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.783942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.473506 (E_RNA) where: Base-Base interactions energy: -712.832 where: short stacking energy: -286.997 Base-Backbone interact. energy: 0.915 local terms energy: -285.556483 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -84.460 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -952.361765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.361765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.049723 (E_RNA) where: Base-Base interactions energy: -675.506 where: short stacking energy: -257.776 Base-Backbone interact. energy: -1.551 local terms energy: -275.993205 where: bonds (distance) C4'-P energy: -53.328 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -47.118 tors. eta vs tors. theta energy: -78.569 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -911.107848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.107848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.212894 (E_RNA) where: Base-Base interactions energy: -644.786 where: short stacking energy: -243.647 Base-Backbone interact. energy: -2.081 local terms energy: -265.345956 where: bonds (distance) C4'-P energy: -57.659 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -70.280 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -889.880121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.880121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.899778 (E_RNA) where: Base-Base interactions energy: -631.085 where: short stacking energy: -257.676 Base-Backbone interact. energy: 1.657 local terms energy: -261.471631 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -59.594 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -70.342 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -773.447188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.447188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.276282 (E_RNA) where: Base-Base interactions energy: -532.654 where: short stacking energy: -227.693 Base-Backbone interact. energy: 2.195 local terms energy: -243.817971 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -742.138065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.138065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.286697 (E_RNA) where: Base-Base interactions energy: -515.243 where: short stacking energy: -215.862 Base-Backbone interact. energy: 2.850 local terms energy: -230.893792 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -63.693 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1099.393978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.393978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.938840 (E_RNA) where: Base-Base interactions energy: -775.538 where: short stacking energy: -317.809 Base-Backbone interact. energy: -1.038 local terms energy: -323.363363 where: bonds (distance) C4'-P energy: -61.412 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -69.935 flat angles P-C4'-P energy: -43.287 tors. eta vs tors. theta energy: -93.262 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1068.909866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.909866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.384995 (E_RNA) where: Base-Base interactions energy: -777.702 where: short stacking energy: -316.196 Base-Backbone interact. energy: -2.079 local terms energy: -289.603248 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -94.617 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1034.563852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.563852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.492497 (E_RNA) where: Base-Base interactions energy: -726.451 where: short stacking energy: -303.034 Base-Backbone interact. energy: -0.100 local terms energy: -308.942102 where: bonds (distance) C4'-P energy: -55.069 bonds (distance) P-C4' energy: -61.992 flat angles C4'-P-C4' energy: -63.764 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -86.849 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1042.469070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.469070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.183604 (E_RNA) where: Base-Base interactions energy: -745.247 where: short stacking energy: -310.974 Base-Backbone interact. energy: -0.538 local terms energy: -297.399238 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -62.022 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -96.351 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -966.438215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.438215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.637018 (E_RNA) where: Base-Base interactions energy: -686.487 where: short stacking energy: -284.647 Base-Backbone interact. energy: -2.156 local terms energy: -277.993296 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -82.266 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -990.108628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.108628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.013787 (E_RNA) where: Base-Base interactions energy: -705.336 where: short stacking energy: -298.070 Base-Backbone interact. energy: -0.581 local terms energy: -285.096363 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -89.417 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -915.569706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.569706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.996734 (E_RNA) where: Base-Base interactions energy: -670.597 where: short stacking energy: -268.528 Base-Backbone interact. energy: -0.525 local terms energy: -244.874992 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -80.523 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -859.606083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.606083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.709052 (E_RNA) where: Base-Base interactions energy: -625.428 where: short stacking energy: -254.782 Base-Backbone interact. energy: -1.124 local terms energy: -234.156645 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -72.377 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -804.482661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.482661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.646353 (E_RNA) where: Base-Base interactions energy: -575.602 where: short stacking energy: -238.585 Base-Backbone interact. energy: -0.894 local terms energy: -229.150723 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -64.329 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -766.759298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.759298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.201876 (E_RNA) where: Base-Base interactions energy: -544.790 where: short stacking energy: -213.555 Base-Backbone interact. energy: 1.546 local terms energy: -224.957847 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -60.521 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1095.527594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.527594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.608859 (E_RNA) where: Base-Base interactions energy: -777.753 where: short stacking energy: -310.022 Base-Backbone interact. energy: -1.289 local terms energy: -316.566584 where: bonds (distance) C4'-P energy: -59.161 bonds (distance) P-C4' energy: -60.639 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -47.518 tors. eta vs tors. theta energy: -93.235 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1059.699922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.699922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.257073 (E_RNA) where: Base-Base interactions energy: -756.808 where: short stacking energy: -310.917 Base-Backbone interact. energy: -1.816 local terms energy: -301.632394 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -60.552 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -91.713 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1036.545429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.545429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.067867 (E_RNA) where: Base-Base interactions energy: -733.565 where: short stacking energy: -299.050 Base-Backbone interact. energy: -0.267 local terms energy: -303.236436 where: bonds (distance) C4'-P energy: -58.562 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -66.891 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -82.614 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1066.123720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.123720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.482417 (E_RNA) where: Base-Base interactions energy: -740.582 where: short stacking energy: -322.434 Base-Backbone interact. energy: -0.647 local terms energy: -325.253159 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -60.030 flat angles C4'-P-C4' energy: -64.964 flat angles P-C4'-P energy: -46.531 tors. eta vs tors. theta energy: -98.629 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -975.120805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.120805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.722182 (E_RNA) where: Base-Base interactions energy: -692.599 where: short stacking energy: -287.144 Base-Backbone interact. energy: -0.742 local terms energy: -282.381546 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -81.996 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -991.470720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.470720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.113083 (E_RNA) where: Base-Base interactions energy: -703.013 where: short stacking energy: -281.003 Base-Backbone interact. energy: 1.680 local terms energy: -290.780431 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -55.794 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -49.797 tors. eta vs tors. theta energy: -82.961 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -935.697205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.697205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.846885 (E_RNA) where: Base-Base interactions energy: -680.877 where: short stacking energy: -267.004 Base-Backbone interact. energy: -1.423 local terms energy: -253.547092 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -58.776 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -78.251 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -861.472814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.472814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.459732 (E_RNA) where: Base-Base interactions energy: -627.841 where: short stacking energy: -243.389 Base-Backbone interact. energy: 0.949 local terms energy: -235.567582 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -57.265 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -782.708296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.708296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.581393 (E_RNA) where: Base-Base interactions energy: -566.530 where: short stacking energy: -217.625 Base-Backbone interact. energy: 4.123 local terms energy: -221.173761 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -768.072983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.072983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.042353 (E_RNA) where: Base-Base interactions energy: -536.585 where: short stacking energy: -206.839 Base-Backbone interact. energy: -0.680 local terms energy: -231.776757 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1080.571604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.571604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.903204 (E_RNA) where: Base-Base interactions energy: -775.935 where: short stacking energy: -306.425 Base-Backbone interact. energy: -1.263 local terms energy: -303.705617 where: bonds (distance) C4'-P energy: -55.801 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -64.052 flat angles P-C4'-P energy: -45.141 tors. eta vs tors. theta energy: -89.408 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1068.276180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.276180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.553316 (E_RNA) where: Base-Base interactions energy: -751.542 where: short stacking energy: -319.590 Base-Backbone interact. energy: -0.784 local terms energy: -317.226685 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -60.744 flat angles C4'-P-C4' energy: -70.506 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -94.208 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1036.804513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.804513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.475659 (E_RNA) where: Base-Base interactions energy: -735.272 where: short stacking energy: -287.426 Base-Backbone interact. energy: -0.451 local terms energy: -301.753261 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -64.462 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -84.931 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1039.055368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.055368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.460876 (E_RNA) where: Base-Base interactions energy: -735.994 where: short stacking energy: -318.037 Base-Backbone interact. energy: -0.667 local terms energy: -302.800076 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -94.107 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -996.288516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.288516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.819599 (E_RNA) where: Base-Base interactions energy: -715.261 where: short stacking energy: -291.321 Base-Backbone interact. energy: -0.758 local terms energy: -280.800367 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -44.665 tors. eta vs tors. theta energy: -87.970 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -953.593522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.593522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.160869 (E_RNA) where: Base-Base interactions energy: -674.063 where: short stacking energy: -270.586 Base-Backbone interact. energy: -0.253 local terms energy: -279.844491 where: bonds (distance) C4'-P energy: -54.414 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -79.868 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -912.993923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.993923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.455073 (E_RNA) where: Base-Base interactions energy: -645.856 where: short stacking energy: -259.424 Base-Backbone interact. energy: -0.912 local terms energy: -267.687018 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -61.777 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -85.098 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -845.339796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.339796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.661686 (E_RNA) where: Base-Base interactions energy: -618.934 where: short stacking energy: -243.870 Base-Backbone interact. energy: 2.405 local terms energy: -231.132843 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -65.160 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -783.269079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.269079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.687542 (E_RNA) where: Base-Base interactions energy: -553.930 where: short stacking energy: -229.331 Base-Backbone interact. energy: 0.648 local terms energy: -230.405556 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -58.572 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -783.589022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.589022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.402588 (E_RNA) where: Base-Base interactions energy: -550.850 where: short stacking energy: -205.330 Base-Backbone interact. energy: -0.056 local terms energy: -233.496822 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1072.811237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.811237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.258013 (E_RNA) where: Base-Base interactions energy: -769.450 where: short stacking energy: -315.340 Base-Backbone interact. energy: -0.556 local terms energy: -303.251969 where: bonds (distance) C4'-P energy: -62.933 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -62.561 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -89.862 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1079.823875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.823875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.346015 (E_RNA) where: Base-Base interactions energy: -750.574 where: short stacking energy: -309.554 Base-Backbone interact. energy: -1.030 local terms energy: -328.742482 where: bonds (distance) C4'-P energy: -60.472 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -70.596 flat angles P-C4'-P energy: -48.089 tors. eta vs tors. theta energy: -91.075 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1045.595905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.595905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.734637 (E_RNA) where: Base-Base interactions energy: -741.079 where: short stacking energy: -290.473 Base-Backbone interact. energy: -0.167 local terms energy: -304.488781 where: bonds (distance) C4'-P energy: -49.209 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -64.676 flat angles P-C4'-P energy: -46.979 tors. eta vs tors. theta energy: -91.932 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1028.580953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.580953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.224134 (E_RNA) where: Base-Base interactions energy: -716.446 where: short stacking energy: -306.760 Base-Backbone interact. energy: -0.681 local terms energy: -312.097070 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -58.462 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -49.320 tors. eta vs tors. theta energy: -93.525 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -964.242513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.242513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.422298 (E_RNA) where: Base-Base interactions energy: -687.920 where: short stacking energy: -272.830 Base-Backbone interact. energy: 0.638 local terms energy: -277.140284 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -53.394 flat angles C4'-P-C4' energy: -58.649 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -68.717 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -927.139523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.139523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.684246 (E_RNA) where: Base-Base interactions energy: -672.895 where: short stacking energy: -278.904 Base-Backbone interact. energy: 0.963 local terms energy: -256.752716 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -77.282 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -921.685490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.685490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.998731 (E_RNA) where: Base-Base interactions energy: -637.000 where: short stacking energy: -258.340 Base-Backbone interact. energy: 0.228 local terms energy: -285.226344 where: bonds (distance) C4'-P energy: -55.402 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -81.708 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -875.970639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.970639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.837362 (E_RNA) where: Base-Base interactions energy: -612.645 where: short stacking energy: -263.431 Base-Backbone interact. energy: -0.837 local terms energy: -263.355193 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -75.460 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -787.370086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.370086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.845072 (E_RNA) where: Base-Base interactions energy: -535.243 where: short stacking energy: -226.040 Base-Backbone interact. energy: -0.830 local terms energy: -251.772062 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -60.891 Dist. restrs. and SS energy: 0.475 (S_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: 243 Temperature: 1.350000 Total energy: -735.339652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.339652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.268019 (E_RNA) where: Base-Base interactions energy: -497.896 where: short stacking energy: -203.759 Base-Backbone interact. energy: -0.535 local terms energy: -237.836375 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -57.879 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -55.864 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1096.251815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.251815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.647885 (E_RNA) where: Base-Base interactions energy: -780.692 where: short stacking energy: -322.959 Base-Backbone interact. energy: -1.397 local terms energy: -314.558102 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -65.663 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -94.755 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1070.180923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.180923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.594847 (E_RNA) where: Base-Base interactions energy: -783.491 where: short stacking energy: -314.280 Base-Backbone interact. energy: 0.404 local terms energy: -287.507702 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -64.362 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -90.777 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1060.153738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.153738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.637228 (E_RNA) where: Base-Base interactions energy: -742.224 where: short stacking energy: -320.987 Base-Backbone interact. energy: -0.353 local terms energy: -318.059870 where: bonds (distance) C4'-P energy: -53.827 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -69.063 flat angles P-C4'-P energy: -44.317 tors. eta vs tors. theta energy: -95.299 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1028.426904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.426904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.201371 (E_RNA) where: Base-Base interactions energy: -725.557 where: short stacking energy: -303.520 Base-Backbone interact. energy: 5.199 local terms energy: -308.843280 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -64.759 flat angles P-C4'-P energy: -48.455 tors. eta vs tors. theta energy: -93.221 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -984.798434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.798434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.034794 (E_RNA) where: Base-Base interactions energy: -694.044 where: short stacking energy: -299.629 Base-Backbone interact. energy: -0.892 local terms energy: -290.099273 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -63.510 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -83.319 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -932.682532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.682532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.907127 (E_RNA) where: Base-Base interactions energy: -668.915 where: short stacking energy: -288.817 Base-Backbone interact. energy: 4.326 local terms energy: -269.317960 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -82.597 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -922.523187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.523187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.974943 (E_RNA) where: Base-Base interactions energy: -656.885 where: short stacking energy: -271.006 Base-Backbone interact. energy: 3.825 local terms energy: -269.914687 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -47.122 tors. eta vs tors. theta energy: -76.383 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -875.794542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.794542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.417533 (E_RNA) where: Base-Base interactions energy: -608.171 where: short stacking energy: -252.651 Base-Backbone interact. energy: -0.831 local terms energy: -267.415507 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -78.412 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -780.685376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.685376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.906113 (E_RNA) where: Base-Base interactions energy: -571.923 where: short stacking energy: -214.021 Base-Backbone interact. energy: 2.920 local terms energy: -212.903441 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -774.148271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.148271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.052173 (E_RNA) where: Base-Base interactions energy: -560.417 where: short stacking energy: -217.124 Base-Backbone interact. energy: -1.908 local terms energy: -212.727851 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1079.754251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.754251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.055214 (E_RNA) where: Base-Base interactions energy: -763.323 where: short stacking energy: -324.652 Base-Backbone interact. energy: -1.375 local terms energy: -315.357280 where: bonds (distance) C4'-P energy: -54.714 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -69.050 flat angles P-C4'-P energy: -45.301 tors. eta vs tors. theta energy: -92.695 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1068.409752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.409752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.284899 (E_RNA) where: Base-Base interactions energy: -770.957 where: short stacking energy: -315.555 Base-Backbone interact. energy: -0.807 local terms energy: -297.520162 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -61.381 flat angles P-C4'-P energy: -43.773 tors. eta vs tors. theta energy: -85.498 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1044.625751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.625751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.227848 (E_RNA) where: Base-Base interactions energy: -732.420 where: short stacking energy: -302.345 Base-Backbone interact. energy: -2.578 local terms energy: -310.229763 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -59.282 flat angles C4'-P-C4' energy: -61.004 flat angles P-C4'-P energy: -47.755 tors. eta vs tors. theta energy: -92.235 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1030.834972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.834972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.822706 (E_RNA) where: Base-Base interactions energy: -717.867 where: short stacking energy: -299.612 Base-Backbone interact. energy: -0.876 local terms energy: -313.079636 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -60.086 flat angles P-C4'-P energy: -45.518 tors. eta vs tors. theta energy: -91.558 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -985.622393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.622393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.060961 (E_RNA) where: Base-Base interactions energy: -712.812 where: short stacking energy: -300.529 Base-Backbone interact. energy: 2.209 local terms energy: -275.458463 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -58.216 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -80.359 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -936.525735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.525735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.544569 (E_RNA) where: Base-Base interactions energy: -660.656 where: short stacking energy: -272.990 Base-Backbone interact. energy: 0.905 local terms energy: -277.793542 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -80.646 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -907.248004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.248004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.093020 (E_RNA) where: Base-Base interactions energy: -649.961 where: short stacking energy: -284.132 Base-Backbone interact. energy: -1.256 local terms energy: -256.876401 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -78.991 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -867.106135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.106135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.733669 (E_RNA) where: Base-Base interactions energy: -619.139 where: short stacking energy: -261.375 Base-Backbone interact. energy: -0.400 local terms energy: -248.194446 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -74.925 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -768.769227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.769227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.502056 (E_RNA) where: Base-Base interactions energy: -533.345 where: short stacking energy: -206.497 Base-Backbone interact. energy: -0.208 local terms energy: -235.949112 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -52.555 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -738.703681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.703681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.186276 (E_RNA) where: Base-Base interactions energy: -531.208 where: short stacking energy: -206.481 Base-Backbone interact. energy: 1.084 local terms energy: -209.061827 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1084.760416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.760416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.988146 (E_RNA) where: Base-Base interactions energy: -777.342 where: short stacking energy: -306.923 Base-Backbone interact. energy: -0.848 local terms energy: -306.797773 where: bonds (distance) C4'-P energy: -54.875 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -46.162 tors. eta vs tors. theta energy: -88.542 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1061.584214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.584214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.979187 (E_RNA) where: Base-Base interactions energy: -771.307 where: short stacking energy: -310.661 Base-Backbone interact. energy: -0.665 local terms energy: -290.006970 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -45.356 tors. eta vs tors. theta energy: -82.548 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1046.551054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.551054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.173915 (E_RNA) where: Base-Base interactions energy: -732.095 where: short stacking energy: -316.320 Base-Backbone interact. energy: -0.957 local terms energy: -314.121465 where: bonds (distance) C4'-P energy: -57.485 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -64.430 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -95.952 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1014.210072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.210072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.705793 (E_RNA) where: Base-Base interactions energy: -718.620 where: short stacking energy: -287.783 Base-Backbone interact. energy: -0.279 local terms energy: -295.807345 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -55.507 flat angles P-C4'-P energy: -46.328 tors. eta vs tors. theta energy: -86.118 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1001.136158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.136158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.633453 (E_RNA) where: Base-Base interactions energy: -705.697 where: short stacking energy: -294.676 Base-Backbone interact. energy: 4.128 local terms energy: -300.064234 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -63.371 flat angles P-C4'-P energy: -45.617 tors. eta vs tors. theta energy: -88.027 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -977.953160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.953160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.468704 (E_RNA) where: Base-Base interactions energy: -701.597 where: short stacking energy: -288.945 Base-Backbone interact. energy: -0.416 local terms energy: -276.455660 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -61.585 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -84.464 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -903.440845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.440845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.752299 (E_RNA) where: Base-Base interactions energy: -645.084 where: short stacking energy: -263.657 Base-Backbone interact. energy: -1.199 local terms energy: -257.468874 where: bonds (distance) C4'-P energy: -54.245 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -74.872 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -859.678189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.678189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.148096 (E_RNA) where: Base-Base interactions energy: -634.760 where: short stacking energy: -225.383 Base-Backbone interact. energy: -1.933 local terms energy: -223.455403 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -53.180 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -739.725609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.725609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.553917 (E_RNA) where: Base-Base interactions energy: -522.443 where: short stacking energy: -209.885 Base-Backbone interact. energy: -0.897 local terms energy: -219.213984 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -746.371090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.371090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.710595 (E_RNA) where: Base-Base interactions energy: -534.747 where: short stacking energy: -213.091 Base-Backbone interact. energy: -1.121 local terms energy: -210.842695 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1088.570066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.570066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.907864 (E_RNA) where: Base-Base interactions energy: -769.435 where: short stacking energy: -311.998 Base-Backbone interact. energy: -0.777 local terms energy: -318.695289 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -59.107 flat angles C4'-P-C4' energy: -67.150 flat angles P-C4'-P energy: -48.234 tors. eta vs tors. theta energy: -90.562 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1072.341012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.341012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.209267 (E_RNA) where: Base-Base interactions energy: -755.833 where: short stacking energy: -311.617 Base-Backbone interact. energy: -0.493 local terms energy: -316.883650 where: bonds (distance) C4'-P energy: -59.702 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -65.115 flat angles P-C4'-P energy: -47.400 tors. eta vs tors. theta energy: -88.301 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1051.471147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.471147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.284507 (E_RNA) where: Base-Base interactions energy: -736.556 where: short stacking energy: -315.339 Base-Backbone interact. energy: -0.075 local terms energy: -315.653070 where: bonds (distance) C4'-P energy: -58.413 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -67.643 flat angles P-C4'-P energy: -46.761 tors. eta vs tors. theta energy: -91.980 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1036.611440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.611440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.933237 (E_RNA) where: Base-Base interactions energy: -733.798 where: short stacking energy: -303.470 Base-Backbone interact. energy: -0.571 local terms energy: -302.564745 where: bonds (distance) C4'-P energy: -58.603 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -60.537 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -93.279 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -998.094904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.094904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.619233 (E_RNA) where: Base-Base interactions energy: -716.872 where: short stacking energy: -285.024 Base-Backbone interact. energy: -0.393 local terms energy: -281.353905 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -45.581 tors. eta vs tors. theta energy: -82.820 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -950.612487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.612487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.077120 (E_RNA) where: Base-Base interactions energy: -670.792 where: short stacking energy: -270.550 Base-Backbone interact. energy: 0.202 local terms energy: -280.487526 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -45.075 tors. eta vs tors. theta energy: -82.366 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -898.466329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.466329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.704973 (E_RNA) where: Base-Base interactions energy: -651.784 where: short stacking energy: -248.415 Base-Backbone interact. energy: 2.205 local terms energy: -249.125943 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -68.998 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -869.113379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.113379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.386160 (E_RNA) where: Base-Base interactions energy: -636.488 where: short stacking energy: -249.061 Base-Backbone interact. energy: -1.138 local terms energy: -234.759671 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -60.579 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -806.886416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.886416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.425175 (E_RNA) where: Base-Base interactions energy: -574.242 where: short stacking energy: -234.599 Base-Backbone interact. energy: 0.055 local terms energy: -233.238265 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -62.359 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -768.450024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.450024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.870335 (E_RNA) where: Base-Base interactions energy: -554.651 where: short stacking energy: -213.384 Base-Backbone interact. energy: -0.010 local terms energy: -214.209497 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -54.154 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1085.774657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.774657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.108026 (E_RNA) where: Base-Base interactions energy: -772.819 where: short stacking energy: -316.696 Base-Backbone interact. energy: -0.065 local terms energy: -313.224274 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -59.944 flat angles C4'-P-C4' energy: -66.661 flat angles P-C4'-P energy: -44.686 tors. eta vs tors. theta energy: -89.460 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1064.044815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.044815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.172214 (E_RNA) where: Base-Base interactions energy: -755.478 where: short stacking energy: -304.306 Base-Backbone interact. energy: -1.000 local terms energy: -308.693967 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -59.840 flat angles P-C4'-P energy: -48.103 tors. eta vs tors. theta energy: -97.708 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1033.602197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.602197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.001174 (E_RNA) where: Base-Base interactions energy: -731.968 where: short stacking energy: -321.049 Base-Backbone interact. energy: -0.098 local terms energy: -301.935767 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -61.717 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -98.224 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1015.823148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.823148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.769284 (E_RNA) where: Base-Base interactions energy: -728.348 where: short stacking energy: -303.599 Base-Backbone interact. energy: 3.177 local terms energy: -291.598823 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -87.211 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -970.594891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.594891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.832038 (E_RNA) where: Base-Base interactions energy: -693.814 where: short stacking energy: -280.551 Base-Backbone interact. energy: -0.708 local terms energy: -276.309986 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -85.951 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1004.658817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.658817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.127507 (E_RNA) where: Base-Base interactions energy: -723.892 where: short stacking energy: -309.517 Base-Backbone interact. energy: -0.416 local terms energy: -280.820276 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -63.787 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -92.774 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -905.153887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.153887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.806719 (E_RNA) where: Base-Base interactions energy: -639.349 where: short stacking energy: -261.684 Base-Backbone interact. energy: -0.221 local terms energy: -266.236863 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -63.325 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -78.538 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -872.295464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.295464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.407115 (E_RNA) where: Base-Base interactions energy: -634.099 where: short stacking energy: -254.775 Base-Backbone interact. energy: 2.612 local terms energy: -243.920143 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -40.775 tors. eta vs tors. theta energy: -66.061 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -794.075418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.075418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.711082 (E_RNA) where: Base-Base interactions energy: -541.454 where: short stacking energy: -222.521 Base-Backbone interact. energy: -1.261 local terms energy: -251.996900 where: bonds (distance) C4'-P energy: -57.061 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -67.599 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -697.062232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.062232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.327037 (E_RNA) where: Base-Base interactions energy: -500.403 where: short stacking energy: -199.486 Base-Backbone interact. energy: -0.424 local terms energy: -196.500381 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1092.407145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.407145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.611105 (E_RNA) where: Base-Base interactions energy: -779.825 where: short stacking energy: -318.170 Base-Backbone interact. energy: -0.136 local terms energy: -312.649562 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -67.746 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -94.428 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1089.204654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.204654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.294202 (E_RNA) where: Base-Base interactions energy: -770.159 where: short stacking energy: -327.798 Base-Backbone interact. energy: 1.257 local terms energy: -321.392621 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -60.907 flat angles C4'-P-C4' energy: -59.678 flat angles P-C4'-P energy: -43.951 tors. eta vs tors. theta energy: -100.981 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1044.526974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.526974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.931087 (E_RNA) where: Base-Base interactions energy: -741.186 where: short stacking energy: -316.104 Base-Backbone interact. energy: 5.181 local terms energy: -308.925867 where: bonds (distance) C4'-P energy: -59.692 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -63.207 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -97.381 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1008.575770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.575770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.363214 (E_RNA) where: Base-Base interactions energy: -715.585 where: short stacking energy: -292.732 Base-Backbone interact. energy: 0.102 local terms energy: -293.880102 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -57.348 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -43.328 tors. eta vs tors. theta energy: -91.258 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -972.449505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.449505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.043053 (E_RNA) where: Base-Base interactions energy: -670.472 where: short stacking energy: -280.385 Base-Backbone interact. energy: -0.276 local terms energy: -302.295400 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -57.302 flat angles C4'-P-C4' energy: -56.230 flat angles P-C4'-P energy: -48.020 tors. eta vs tors. theta energy: -85.639 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -973.425749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.425749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.620365 (E_RNA) where: Base-Base interactions energy: -688.401 where: short stacking energy: -293.900 Base-Backbone interact. energy: -0.562 local terms energy: -285.657254 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -60.373 flat angles P-C4'-P energy: -41.071 tors. eta vs tors. theta energy: -89.938 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -912.049382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.049382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.887002 (E_RNA) where: Base-Base interactions energy: -656.154 where: short stacking energy: -257.806 Base-Backbone interact. energy: 0.632 local terms energy: -257.365065 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -75.270 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -858.783415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.783415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.283309 (E_RNA) where: Base-Base interactions energy: -612.464 where: short stacking energy: -243.788 Base-Backbone interact. energy: -2.213 local terms energy: -246.606563 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -66.305 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -767.809832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.809832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.722119 (E_RNA) where: Base-Base interactions energy: -559.459 where: short stacking energy: -229.408 Base-Backbone interact. energy: 1.961 local terms energy: -211.224041 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -59.857 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -726.381429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.381429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.593955 (E_RNA) where: Base-Base interactions energy: -515.603 where: short stacking energy: -207.520 Base-Backbone interact. energy: 0.752 local terms energy: -211.742972 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1081.318752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.318752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.656597 (E_RNA) where: Base-Base interactions energy: -752.957 where: short stacking energy: -308.987 Base-Backbone interact. energy: 0.006 local terms energy: -328.705573 where: bonds (distance) C4'-P energy: -56.021 bonds (distance) P-C4' energy: -61.333 flat angles C4'-P-C4' energy: -66.937 flat angles P-C4'-P energy: -52.527 tors. eta vs tors. theta energy: -91.887 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1079.782743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.782743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.480111 (E_RNA) where: Base-Base interactions energy: -764.995 where: short stacking energy: -325.497 Base-Backbone interact. energy: -0.046 local terms energy: -315.439076 where: bonds (distance) C4'-P energy: -58.868 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -68.066 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -97.099 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1047.021329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.021329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.858452 (E_RNA) where: Base-Base interactions energy: -741.957 where: short stacking energy: -321.616 Base-Backbone interact. energy: -0.859 local terms energy: -305.042437 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -66.931 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -98.842 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1005.289126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.289126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.521505 (E_RNA) where: Base-Base interactions energy: -722.448 where: short stacking energy: -289.728 Base-Backbone interact. energy: -0.579 local terms energy: -282.494317 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -83.342 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1006.207738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.207738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.866404 (E_RNA) where: Base-Base interactions energy: -727.714 where: short stacking energy: -294.169 Base-Backbone interact. energy: 1.472 local terms energy: -280.624386 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -56.008 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -85.505 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -961.403496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.403496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.886457 (E_RNA) where: Base-Base interactions energy: -682.846 where: short stacking energy: -285.687 Base-Backbone interact. energy: -0.686 local terms energy: -278.355028 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -44.220 tors. eta vs tors. theta energy: -84.203 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -890.475456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.475456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.609303 (E_RNA) where: Base-Base interactions energy: -638.781 where: short stacking energy: -244.471 Base-Backbone interact. energy: 0.148 local terms energy: -252.975863 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -72.456 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -892.770235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.770235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.380367 (E_RNA) where: Base-Base interactions energy: -629.670 where: short stacking energy: -251.189 Base-Backbone interact. energy: 0.181 local terms energy: -263.890902 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -70.938 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -774.964439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.964439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.115233 (E_RNA) where: Base-Base interactions energy: -527.764 where: short stacking energy: -217.011 Base-Backbone interact. energy: -4.146 local terms energy: -244.205148 where: bonds (distance) C4'-P energy: -53.137 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -59.572 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -732.096519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.096519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.373902 (E_RNA) where: Base-Base interactions energy: -541.941 where: short stacking energy: -199.036 Base-Backbone interact. energy: 0.429 local terms energy: -191.862302 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1085.294711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.294711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.877257 (E_RNA) where: Base-Base interactions energy: -766.246 where: short stacking energy: -312.967 Base-Backbone interact. energy: -0.976 local terms energy: -318.655302 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -57.839 flat angles C4'-P-C4' energy: -64.548 flat angles P-C4'-P energy: -51.813 tors. eta vs tors. theta energy: -94.997 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1053.669753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.669753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.130311 (E_RNA) where: Base-Base interactions energy: -740.397 where: short stacking energy: -302.881 Base-Backbone interact. energy: -0.910 local terms energy: -312.822804 where: bonds (distance) C4'-P energy: -58.734 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -60.967 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -87.032 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1073.319945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.319945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.686102 (E_RNA) where: Base-Base interactions energy: -749.796 where: short stacking energy: -321.038 Base-Backbone interact. energy: -1.033 local terms energy: -323.857224 where: bonds (distance) C4'-P energy: -60.692 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -62.277 flat angles P-C4'-P energy: -48.864 tors. eta vs tors. theta energy: -98.344 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -987.528945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.528945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.936298 (E_RNA) where: Base-Base interactions energy: -705.708 where: short stacking energy: -288.973 Base-Backbone interact. energy: 1.244 local terms energy: -283.472350 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -46.663 tors. eta vs tors. theta energy: -81.472 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1021.165225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.165225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.540138 (E_RNA) where: Base-Base interactions energy: -722.227 where: short stacking energy: -300.525 Base-Backbone interact. energy: 1.243 local terms energy: -300.556046 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -51.953 tors. eta vs tors. theta energy: -84.224 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -918.022348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.022348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.794448 (E_RNA) where: Base-Base interactions energy: -674.326 where: short stacking energy: -274.874 Base-Backbone interact. energy: -1.534 local terms energy: -242.934418 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -74.743 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -928.201451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.201451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.896609 (E_RNA) where: Base-Base interactions energy: -657.876 where: short stacking energy: -270.442 Base-Backbone interact. energy: -1.487 local terms energy: -270.533037 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -55.055 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -82.096 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -868.326671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.326671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.958125 (E_RNA) where: Base-Base interactions energy: -616.416 where: short stacking energy: -243.138 Base-Backbone interact. energy: -2.618 local terms energy: -249.924146 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -56.956 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -62.629 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -751.444106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.444106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.838306 (E_RNA) where: Base-Base interactions energy: -517.073 where: short stacking energy: -209.467 Base-Backbone interact. energy: 1.547 local terms energy: -237.311821 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -45.386 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -721.705023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.705023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.416903 (E_RNA) where: Base-Base interactions energy: -521.018 where: short stacking energy: -196.084 Base-Backbone interact. energy: -0.468 local terms energy: -200.930478 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1086.321866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.321866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.994219 (E_RNA) where: Base-Base interactions energy: -751.045 where: short stacking energy: -325.955 Base-Backbone interact. energy: -0.367 local terms energy: -335.581933 where: bonds (distance) C4'-P energy: -55.485 bonds (distance) P-C4' energy: -64.144 flat angles C4'-P-C4' energy: -64.686 flat angles P-C4'-P energy: -49.618 tors. eta vs tors. theta energy: -101.649 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1059.853418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.853418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.451494 (E_RNA) where: Base-Base interactions energy: -749.100 where: short stacking energy: -317.614 Base-Backbone interact. energy: -1.686 local terms energy: -310.665025 where: bonds (distance) C4'-P energy: -55.600 bonds (distance) P-C4' energy: -61.548 flat angles C4'-P-C4' energy: -60.930 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -93.029 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1045.783979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.783979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.667633 (E_RNA) where: Base-Base interactions energy: -740.186 where: short stacking energy: -302.097 Base-Backbone interact. energy: -0.724 local terms energy: -306.757115 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -67.949 flat angles P-C4'-P energy: -46.826 tors. eta vs tors. theta energy: -93.406 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -993.628226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.628226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.067847 (E_RNA) where: Base-Base interactions energy: -708.946 where: short stacking energy: -280.939 Base-Backbone interact. energy: -0.579 local terms energy: -284.542837 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -57.168 flat angles P-C4'-P energy: -46.711 tors. eta vs tors. theta energy: -85.678 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1000.368309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.368309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.727795 (E_RNA) where: Base-Base interactions energy: -704.811 where: short stacking energy: -290.871 Base-Backbone interact. energy: -0.050 local terms energy: -295.866692 where: bonds (distance) C4'-P energy: -54.560 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -89.117 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -913.891761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.891761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.165602 (E_RNA) where: Base-Base interactions energy: -638.295 where: short stacking energy: -271.385 Base-Backbone interact. energy: -0.382 local terms energy: -275.488451 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -64.170 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -69.189 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -917.711808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.711808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.601969 (E_RNA) where: Base-Base interactions energy: -660.715 where: short stacking energy: -276.513 Base-Backbone interact. energy: -0.226 local terms energy: -257.661361 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -74.335 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -886.092631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.092631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.216136 (E_RNA) where: Base-Base interactions energy: -630.478 where: short stacking energy: -249.118 Base-Backbone interact. energy: 0.860 local terms energy: -256.598241 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -65.623 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -774.465519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.465519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.145837 (E_RNA) where: Base-Base interactions energy: -532.157 where: short stacking energy: -212.922 Base-Backbone interact. energy: 5.691 local terms energy: -248.679473 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -60.689 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -692.614677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.614677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.590937 (E_RNA) where: Base-Base interactions energy: -487.678 where: short stacking energy: -183.459 Base-Backbone interact. energy: -2.663 local terms energy: -206.249687 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1098.043696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.043696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.955581 (E_RNA) where: Base-Base interactions energy: -761.506 where: short stacking energy: -318.220 Base-Backbone interact. energy: -0.907 local terms energy: -336.541895 where: bonds (distance) C4'-P energy: -59.792 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -64.817 flat angles P-C4'-P energy: -52.338 tors. eta vs tors. theta energy: -102.012 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1072.788269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.788269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.241893 (E_RNA) where: Base-Base interactions energy: -759.142 where: short stacking energy: -328.330 Base-Backbone interact. energy: -1.469 local terms energy: -312.630236 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -65.490 flat angles P-C4'-P energy: -41.682 tors. eta vs tors. theta energy: -89.940 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1039.091180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.091180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.525117 (E_RNA) where: Base-Base interactions energy: -747.609 where: short stacking energy: -309.235 Base-Backbone interact. energy: -0.743 local terms energy: -291.173687 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -91.567 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1020.291754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.291754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.939369 (E_RNA) where: Base-Base interactions energy: -718.669 where: short stacking energy: -305.932 Base-Backbone interact. energy: -0.559 local terms energy: -301.711882 where: bonds (distance) C4'-P energy: -57.745 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -65.987 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -86.438 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -995.622989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.622989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.037873 (E_RNA) where: Base-Base interactions energy: -713.157 where: short stacking energy: -280.855 Base-Backbone interact. energy: 0.922 local terms energy: -283.802738 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -82.653 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -959.083097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.083097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.183071 (E_RNA) where: Base-Base interactions energy: -664.679 where: short stacking energy: -262.018 Base-Backbone interact. energy: -3.104 local terms energy: -292.399684 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -85.148 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -943.271338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.271338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.418305 (E_RNA) where: Base-Base interactions energy: -654.730 where: short stacking energy: -268.640 Base-Backbone interact. energy: -1.904 local terms energy: -287.784220 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -82.486 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -870.351142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.351142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.783150 (E_RNA) where: Base-Base interactions energy: -619.777 where: short stacking energy: -235.488 Base-Backbone interact. energy: -1.275 local terms energy: -250.731598 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -42.002 tors. eta vs tors. theta energy: -64.131 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -774.622013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.622013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.981206 (E_RNA) where: Base-Base interactions energy: -539.487 where: short stacking energy: -229.562 Base-Backbone interact. energy: -2.305 local terms energy: -233.189290 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -56.379 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -719.493030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.493030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.909733 (E_RNA) where: Base-Base interactions energy: -510.026 where: short stacking energy: -189.799 Base-Backbone interact. energy: 2.848 local terms energy: -213.732203 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1096.709235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.709235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.283410 (E_RNA) where: Base-Base interactions energy: -767.953 where: short stacking energy: -322.983 Base-Backbone interact. energy: -0.423 local terms energy: -328.907798 where: bonds (distance) C4'-P energy: -57.415 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -67.132 flat angles P-C4'-P energy: -54.018 tors. eta vs tors. theta energy: -96.634 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1068.358493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.358493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.976535 (E_RNA) where: Base-Base interactions energy: -758.518 where: short stacking energy: -318.511 Base-Backbone interact. energy: -0.054 local terms energy: -310.404426 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -63.125 flat angles P-C4'-P energy: -49.087 tors. eta vs tors. theta energy: -99.137 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1031.713724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.713724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.698835 (E_RNA) where: Base-Base interactions energy: -717.817 where: short stacking energy: -298.458 Base-Backbone interact. energy: -1.148 local terms energy: -313.734413 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -58.575 flat angles C4'-P-C4' energy: -66.858 flat angles P-C4'-P energy: -47.785 tors. eta vs tors. theta energy: -91.211 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1038.496608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.496608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.140061 (E_RNA) where: Base-Base interactions energy: -726.578 where: short stacking energy: -302.094 Base-Backbone interact. energy: -1.276 local terms energy: -312.286472 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -60.815 flat angles P-C4'-P energy: -46.723 tors. eta vs tors. theta energy: -96.117 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -992.855975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.855975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.820727 (E_RNA) where: Base-Base interactions energy: -701.339 where: short stacking energy: -278.593 Base-Backbone interact. energy: -1.807 local terms energy: -290.674671 where: bonds (distance) C4'-P energy: -62.082 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -63.639 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -78.792 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -948.136734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.136734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.630798 (E_RNA) where: Base-Base interactions energy: -666.976 where: short stacking energy: -280.786 Base-Backbone interact. energy: 3.941 local terms energy: -285.596063 where: bonds (distance) C4'-P energy: -56.713 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -83.767 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -946.376716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.376716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.382302 (E_RNA) where: Base-Base interactions energy: -671.019 where: short stacking energy: -279.586 Base-Backbone interact. energy: 0.326 local terms energy: -276.689649 where: bonds (distance) C4'-P energy: -60.044 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -74.985 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -871.596067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.596067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.161006 (E_RNA) where: Base-Base interactions energy: -615.141 where: short stacking energy: -249.794 Base-Backbone interact. energy: -0.646 local terms energy: -256.373855 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -68.673 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -757.810671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.810671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.240281 (E_RNA) where: Base-Base interactions energy: -533.480 where: short stacking energy: -204.972 Base-Backbone interact. energy: -2.923 local terms energy: -221.837488 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -727.745998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.745998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.422488 (E_RNA) where: Base-Base interactions energy: -508.696 where: short stacking energy: -197.553 Base-Backbone interact. energy: -0.676 local terms energy: -219.050466 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -56.993 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1096.096910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.096910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.657821 (E_RNA) where: Base-Base interactions energy: -768.306 where: short stacking energy: -324.267 Base-Backbone interact. energy: -1.394 local terms energy: -326.958612 where: bonds (distance) C4'-P energy: -62.569 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -61.844 flat angles P-C4'-P energy: -49.816 tors. eta vs tors. theta energy: -99.645 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1065.155951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.155951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.667185 (E_RNA) where: Base-Base interactions energy: -750.504 where: short stacking energy: -309.617 Base-Backbone interact. energy: -0.665 local terms energy: -315.498760 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -62.422 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -97.616 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1037.277547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.277547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.924951 (E_RNA) where: Base-Base interactions energy: -726.479 where: short stacking energy: -309.994 Base-Backbone interact. energy: -0.082 local terms energy: -312.364022 where: bonds (distance) C4'-P energy: -56.850 bonds (distance) P-C4' energy: -57.526 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -96.180 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1024.750777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.750777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.576562 (E_RNA) where: Base-Base interactions energy: -723.759 where: short stacking energy: -305.079 Base-Backbone interact. energy: -1.359 local terms energy: -302.458865 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -59.674 flat angles C4'-P-C4' energy: -64.727 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -88.972 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -980.030448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.030448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.058968 (E_RNA) where: Base-Base interactions energy: -693.244 where: short stacking energy: -284.921 Base-Backbone interact. energy: -1.168 local terms energy: -286.646634 where: bonds (distance) C4'-P energy: -56.707 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -41.316 tors. eta vs tors. theta energy: -80.300 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -926.833851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.833851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.105935 (E_RNA) where: Base-Base interactions energy: -667.231 where: short stacking energy: -263.526 Base-Backbone interact. energy: 0.916 local terms energy: -260.791468 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -72.740 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -922.383358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.383358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.111798 (E_RNA) where: Base-Base interactions energy: -658.075 where: short stacking energy: -278.300 Base-Backbone interact. energy: 1.384 local terms energy: -266.420492 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -56.679 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -77.212 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -878.319214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.319214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.643718 (E_RNA) where: Base-Base interactions energy: -637.031 where: short stacking energy: -255.400 Base-Backbone interact. energy: 0.023 local terms energy: -243.635175 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -64.557 Dist. restrs. and SS energy: 2.325 (S_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: 255 Temperature: 1.300000 Total energy: -780.036552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.036552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.409275 (E_RNA) where: Base-Base interactions energy: -559.658 where: short stacking energy: -222.470 Base-Backbone interact. energy: -0.969 local terms energy: -219.782232 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -56.596 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -742.870950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.870950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.699661 (E_RNA) where: Base-Base interactions energy: -539.940 where: short stacking energy: -226.198 Base-Backbone interact. energy: -0.636 local terms energy: -203.123672 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -53.582 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1089.189027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.189027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.740780 (E_RNA) where: Base-Base interactions energy: -777.426 where: short stacking energy: -330.495 Base-Backbone interact. energy: -0.527 local terms energy: -311.787824 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -56.587 flat angles C4'-P-C4' energy: -63.698 flat angles P-C4'-P energy: -46.594 tors. eta vs tors. theta energy: -98.548 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1067.406056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.406056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.756910 (E_RNA) where: Base-Base interactions energy: -758.054 where: short stacking energy: -314.871 Base-Backbone interact. energy: -0.519 local terms energy: -309.184136 where: bonds (distance) C4'-P energy: -57.929 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -68.810 flat angles P-C4'-P energy: -46.488 tors. eta vs tors. theta energy: -92.920 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1039.953851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.953851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.595082 (E_RNA) where: Base-Base interactions energy: -734.295 where: short stacking energy: -308.933 Base-Backbone interact. energy: -0.155 local terms energy: -306.145178 where: bonds (distance) C4'-P energy: -56.182 bonds (distance) P-C4' energy: -57.954 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -42.718 tors. eta vs tors. theta energy: -94.752 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1006.817744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.817744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.262236 (E_RNA) where: Base-Base interactions energy: -713.302 where: short stacking energy: -297.135 Base-Backbone interact. energy: -1.114 local terms energy: -294.845763 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -65.815 flat angles P-C4'-P energy: -42.676 tors. eta vs tors. theta energy: -82.532 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -952.710751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.710751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.659708 (E_RNA) where: Base-Base interactions energy: -665.702 where: short stacking energy: -266.629 Base-Backbone interact. energy: 2.302 local terms energy: -290.259021 where: bonds (distance) C4'-P energy: -54.305 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -57.495 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -79.314 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -967.510958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.510958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.466988 (E_RNA) where: Base-Base interactions energy: -700.603 where: short stacking energy: -282.959 Base-Backbone interact. energy: -0.546 local terms energy: -267.317762 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -78.707 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -941.413326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.413326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.927063 (E_RNA) where: Base-Base interactions energy: -665.206 where: short stacking energy: -279.057 Base-Backbone interact. energy: -0.932 local terms energy: -276.789053 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -89.587 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -876.407904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.407904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.846581 (E_RNA) where: Base-Base interactions energy: -629.257 where: short stacking energy: -252.365 Base-Backbone interact. energy: 1.054 local terms energy: -248.642778 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -73.352 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -791.678227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.678227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.438903 (E_RNA) where: Base-Base interactions energy: -571.991 where: short stacking energy: -223.888 Base-Backbone interact. energy: -0.827 local terms energy: -219.621384 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -59.948 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -757.600115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.600115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.583602 (E_RNA) where: Base-Base interactions energy: -533.387 where: short stacking energy: -234.541 Base-Backbone interact. energy: -2.005 local terms energy: -223.192018 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -60.040 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1083.788328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.788328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.796327 (E_RNA) where: Base-Base interactions energy: -776.194 where: short stacking energy: -348.855 Base-Backbone interact. energy: 0.276 local terms energy: -308.878970 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -63.752 flat angles C4'-P-C4' energy: -66.850 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -99.559 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1062.375859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.375859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.502079 (E_RNA) where: Base-Base interactions energy: -764.060 where: short stacking energy: -332.270 Base-Backbone interact. energy: -0.686 local terms energy: -297.756385 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -101.061 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1046.966220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.966220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.456793 (E_RNA) where: Base-Base interactions energy: -727.411 where: short stacking energy: -312.166 Base-Backbone interact. energy: -0.297 local terms energy: -319.748969 where: bonds (distance) C4'-P energy: -59.435 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -59.620 flat angles P-C4'-P energy: -46.124 tors. eta vs tors. theta energy: -95.938 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1023.625812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.625812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.073219 (E_RNA) where: Base-Base interactions energy: -726.758 where: short stacking energy: -306.778 Base-Backbone interact. energy: -0.254 local terms energy: -298.061036 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -67.333 flat angles P-C4'-P energy: -45.454 tors. eta vs tors. theta energy: -93.711 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -955.798192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.798192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.962835 (E_RNA) where: Base-Base interactions energy: -675.127 where: short stacking energy: -290.322 Base-Backbone interact. energy: 3.379 local terms energy: -285.214389 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -65.076 flat angles P-C4'-P energy: -45.315 tors. eta vs tors. theta energy: -85.413 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -972.108684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.108684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.532948 (E_RNA) where: Base-Base interactions energy: -694.798 where: short stacking energy: -292.393 Base-Backbone interact. energy: -0.110 local terms energy: -277.624983 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -60.261 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -90.175 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -932.807883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.807883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.601040 (E_RNA) where: Base-Base interactions energy: -667.148 where: short stacking energy: -265.829 Base-Backbone interact. energy: 0.634 local terms energy: -267.086646 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -58.337 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -77.411 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -891.977702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.977702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.625180 (E_RNA) where: Base-Base interactions energy: -623.718 where: short stacking energy: -256.363 Base-Backbone interact. energy: -1.375 local terms energy: -267.531482 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -56.698 flat angles P-C4'-P energy: -42.796 tors. eta vs tors. theta energy: -71.591 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -792.324862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.324862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.982577 (E_RNA) where: Base-Base interactions energy: -550.322 where: short stacking energy: -218.800 Base-Backbone interact. energy: -1.578 local terms energy: -242.082894 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -60.085 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -757.656216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.656216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.079217 (E_RNA) where: Base-Base interactions energy: -550.502 where: short stacking energy: -217.892 Base-Backbone interact. energy: 2.053 local terms energy: -209.630004 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1083.866016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.866016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.600363 (E_RNA) where: Base-Base interactions energy: -763.321 where: short stacking energy: -327.170 Base-Backbone interact. energy: -1.488 local terms energy: -320.791215 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -71.102 flat angles P-C4'-P energy: -47.148 tors. eta vs tors. theta energy: -97.384 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1073.853344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.853344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.742570 (E_RNA) where: Base-Base interactions energy: -768.525 where: short stacking energy: -321.967 Base-Backbone interact. energy: -0.618 local terms energy: -305.599187 where: bonds (distance) C4'-P energy: -60.333 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -100.361 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1048.696796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.696796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.107328 (E_RNA) where: Base-Base interactions energy: -740.923 where: short stacking energy: -294.479 Base-Backbone interact. energy: -0.181 local terms energy: -308.003623 where: bonds (distance) C4'-P energy: -58.200 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -63.688 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -89.918 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1030.892368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.892368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.965799 (E_RNA) where: Base-Base interactions energy: -738.466 where: short stacking energy: -297.193 Base-Backbone interact. energy: -0.428 local terms energy: -293.072062 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -57.795 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -89.107 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -965.783544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.783544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.014300 (E_RNA) where: Base-Base interactions energy: -670.552 where: short stacking energy: -274.917 Base-Backbone interact. energy: -0.740 local terms energy: -294.722085 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -63.780 flat angles P-C4'-P energy: -42.899 tors. eta vs tors. theta energy: -93.591 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -941.511155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.511155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.018827 (E_RNA) where: Base-Base interactions energy: -667.335 where: short stacking energy: -285.789 Base-Backbone interact. energy: -0.458 local terms energy: -274.225313 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -81.498 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -920.239291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.239291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.803574 (E_RNA) where: Base-Base interactions energy: -647.323 where: short stacking energy: -270.090 Base-Backbone interact. energy: -2.347 local terms energy: -271.133567 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -79.362 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -909.373141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.373141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.796680 (E_RNA) where: Base-Base interactions energy: -644.053 where: short stacking energy: -267.183 Base-Backbone interact. energy: -0.605 local terms energy: -266.138403 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -80.966 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -780.198489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.198489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.814542 (E_RNA) where: Base-Base interactions energy: -553.822 where: short stacking energy: -226.424 Base-Backbone interact. energy: -2.020 local terms energy: -224.972721 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -57.339 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -764.736167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.736167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.623295 (E_RNA) where: Base-Base interactions energy: -550.684 where: short stacking energy: -221.523 Base-Backbone interact. energy: -1.105 local terms energy: -213.834518 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -55.847 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1085.250015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.250015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.642690 (E_RNA) where: Base-Base interactions energy: -759.480 where: short stacking energy: -334.701 Base-Backbone interact. energy: -0.815 local terms energy: -326.347513 where: bonds (distance) C4'-P energy: -56.544 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -64.725 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -99.854 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1049.623247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.623247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.804422 (E_RNA) where: Base-Base interactions energy: -751.347 where: short stacking energy: -305.271 Base-Backbone interact. energy: -1.033 local terms energy: -297.424851 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -63.089 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -93.099 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1053.440713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.440713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.632110 (E_RNA) where: Base-Base interactions energy: -752.051 where: short stacking energy: -326.827 Base-Backbone interact. energy: -0.537 local terms energy: -303.044297 where: bonds (distance) C4'-P energy: -48.687 bonds (distance) P-C4' energy: -55.794 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -100.555 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1028.750086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.750086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.078817 (E_RNA) where: Base-Base interactions energy: -725.979 where: short stacking energy: -318.265 Base-Backbone interact. energy: -0.623 local terms energy: -302.476354 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -92.403 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -978.754298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.754298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.982356 (E_RNA) where: Base-Base interactions energy: -674.201 where: short stacking energy: -279.631 Base-Backbone interact. energy: -0.974 local terms energy: -303.807756 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -59.727 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -45.431 tors. eta vs tors. theta energy: -88.145 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -914.882167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.882167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.251160 (E_RNA) where: Base-Base interactions energy: -645.944 where: short stacking energy: -272.750 Base-Backbone interact. energy: -0.696 local terms energy: -268.611002 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -39.188 tors. eta vs tors. theta energy: -85.056 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -916.121008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.121008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.609225 (E_RNA) where: Base-Base interactions energy: -645.344 where: short stacking energy: -264.270 Base-Backbone interact. energy: -1.229 local terms energy: -270.036980 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -74.546 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -921.554991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.554991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.768755 (E_RNA) where: Base-Base interactions energy: -654.188 where: short stacking energy: -263.000 Base-Backbone interact. energy: 3.186 local terms energy: -270.767125 where: bonds (distance) C4'-P energy: -55.427 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -85.901 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -769.638116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.638116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.513373 (E_RNA) where: Base-Base interactions energy: -544.772 where: short stacking energy: -213.517 Base-Backbone interact. energy: 0.004 local terms energy: -225.745878 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -745.376068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.376068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.634827 (E_RNA) where: Base-Base interactions energy: -522.951 where: short stacking energy: -223.318 Base-Backbone interact. energy: 0.292 local terms energy: -225.975968 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -65.328 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1075.414059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.414059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.798436 (E_RNA) where: Base-Base interactions energy: -774.236 where: short stacking energy: -312.126 Base-Backbone interact. energy: -1.536 local terms energy: -300.026294 where: bonds (distance) C4'-P energy: -60.390 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -64.396 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -92.091 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1051.986941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.986941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.982563 (E_RNA) where: Base-Base interactions energy: -753.941 where: short stacking energy: -321.617 Base-Backbone interact. energy: -0.204 local terms energy: -299.837745 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -58.288 flat angles C4'-P-C4' energy: -58.997 flat angles P-C4'-P energy: -43.050 tors. eta vs tors. theta energy: -93.210 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1054.530358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.530358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.338136 (E_RNA) where: Base-Base interactions energy: -760.836 where: short stacking energy: -312.346 Base-Backbone interact. energy: -0.255 local terms energy: -295.247034 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -39.122 tors. eta vs tors. theta energy: -94.274 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1025.529158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.529158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.227643 (E_RNA) where: Base-Base interactions energy: -730.169 where: short stacking energy: -304.142 Base-Backbone interact. energy: -0.309 local terms energy: -295.749613 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -44.195 tors. eta vs tors. theta energy: -95.517 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -969.024108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.024108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.816873 (E_RNA) where: Base-Base interactions energy: -682.366 where: short stacking energy: -284.876 Base-Backbone interact. energy: -0.137 local terms energy: -287.313999 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -44.889 tors. eta vs tors. theta energy: -87.251 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -930.709630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.709630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.321889 (E_RNA) where: Base-Base interactions energy: -666.955 where: short stacking energy: -277.112 Base-Backbone interact. energy: -0.173 local terms energy: -264.193805 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -78.102 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -952.414165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.414165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.266720 (E_RNA) where: Base-Base interactions energy: -680.722 where: short stacking energy: -268.060 Base-Backbone interact. energy: 0.505 local terms energy: -273.049977 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -82.701 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -872.607035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.607035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.977033 (E_RNA) where: Base-Base interactions energy: -607.840 where: short stacking energy: -263.217 Base-Backbone interact. energy: -0.866 local terms energy: -265.270592 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -47.058 tors. eta vs tors. theta energy: -74.492 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -781.521133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.521133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.737368 (E_RNA) where: Base-Base interactions energy: -557.918 where: short stacking energy: -209.012 Base-Backbone interact. energy: -1.445 local terms energy: -222.374266 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -705.999486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.999486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.755374 (E_RNA) where: Base-Base interactions energy: -514.506 where: short stacking energy: -204.347 Base-Backbone interact. energy: 2.115 local terms energy: -200.364645 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1072.961592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.961592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.462281 (E_RNA) where: Base-Base interactions energy: -752.553 where: short stacking energy: -319.706 Base-Backbone interact. energy: -0.399 local terms energy: -320.510365 where: bonds (distance) C4'-P energy: -54.036 bonds (distance) P-C4' energy: -60.376 flat angles C4'-P-C4' energy: -68.242 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -95.690 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1086.291666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.291666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.654017 (E_RNA) where: Base-Base interactions energy: -757.370 where: short stacking energy: -323.692 Base-Backbone interact. energy: -0.297 local terms energy: -328.986583 where: bonds (distance) C4'-P energy: -53.617 bonds (distance) P-C4' energy: -62.504 flat angles C4'-P-C4' energy: -65.497 flat angles P-C4'-P energy: -47.862 tors. eta vs tors. theta energy: -99.506 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1033.430948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.430948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.872069 (E_RNA) where: Base-Base interactions energy: -728.667 where: short stacking energy: -305.770 Base-Backbone interact. energy: -0.787 local terms energy: -306.417663 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -65.384 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -95.837 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1030.994702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.994702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.633959 (E_RNA) where: Base-Base interactions energy: -727.016 where: short stacking energy: -307.926 Base-Backbone interact. energy: -1.117 local terms energy: -305.500310 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -61.648 flat angles P-C4'-P energy: -45.590 tors. eta vs tors. theta energy: -98.001 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -969.082599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.082599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.580189 (E_RNA) where: Base-Base interactions energy: -702.538 where: short stacking energy: -280.105 Base-Backbone interact. energy: 1.849 local terms energy: -268.891118 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -55.805 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -80.982 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -967.380516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.380516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.974235 (E_RNA) where: Base-Base interactions energy: -684.501 where: short stacking energy: -271.951 Base-Backbone interact. energy: -0.806 local terms energy: -282.666533 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -64.321 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -84.552 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -905.847505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.847505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.435588 (E_RNA) where: Base-Base interactions energy: -651.282 where: short stacking energy: -257.890 Base-Backbone interact. energy: 5.230 local terms energy: -261.382794 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -80.206 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -870.983194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.983194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.036527 (E_RNA) where: Base-Base interactions energy: -604.134 where: short stacking energy: -233.673 Base-Backbone interact. energy: 1.241 local terms energy: -270.142830 where: bonds (distance) C4'-P energy: -59.710 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -60.636 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -63.967 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -761.375580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.375580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.294474 (E_RNA) where: Base-Base interactions energy: -553.999 where: short stacking energy: -202.564 Base-Backbone interact. energy: 5.524 local terms energy: -213.818791 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -809.008881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.008881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.693901 (E_RNA) where: Base-Base interactions energy: -596.192 where: short stacking energy: -232.476 Base-Backbone interact. energy: 6.571 local terms energy: -220.072746 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -66.582 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1098.530712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.530712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.387348 (E_RNA) where: Base-Base interactions energy: -775.215 where: short stacking energy: -321.449 Base-Backbone interact. energy: -2.054 local terms energy: -322.117997 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -65.910 flat angles P-C4'-P energy: -47.340 tors. eta vs tors. theta energy: -98.325 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1062.331788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.331788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.696342 (E_RNA) where: Base-Base interactions energy: -751.995 where: short stacking energy: -308.353 Base-Backbone interact. energy: -0.493 local terms energy: -310.208019 where: bonds (distance) C4'-P energy: -55.568 bonds (distance) P-C4' energy: -62.586 flat angles C4'-P-C4' energy: -64.746 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -87.898 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1048.950989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.950989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.623581 (E_RNA) where: Base-Base interactions energy: -736.914 where: short stacking energy: -314.935 Base-Backbone interact. energy: -0.214 local terms energy: -312.495521 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -65.302 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -99.001 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1039.012280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.012280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.082921 (E_RNA) where: Base-Base interactions energy: -733.799 where: short stacking energy: -306.640 Base-Backbone interact. energy: 0.318 local terms energy: -307.602587 where: bonds (distance) C4'-P energy: -55.249 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -44.572 tors. eta vs tors. theta energy: -92.495 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -972.122332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.122332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.912321 (E_RNA) where: Base-Base interactions energy: -683.785 where: short stacking energy: -286.550 Base-Backbone interact. energy: 1.269 local terms energy: -290.397063 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -64.859 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -80.317 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -962.507515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.507515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.984632 (E_RNA) where: Base-Base interactions energy: -673.976 where: short stacking energy: -296.831 Base-Backbone interact. energy: 0.142 local terms energy: -289.150738 where: bonds (distance) C4'-P energy: -55.955 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -87.425 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -917.661976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.661976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.266483 (E_RNA) where: Base-Base interactions energy: -653.424 where: short stacking energy: -258.006 Base-Backbone interact. energy: -0.607 local terms energy: -264.235624 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -82.679 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -860.578575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.578575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.587182 (E_RNA) where: Base-Base interactions energy: -605.095 where: short stacking energy: -230.185 Base-Backbone interact. energy: -0.711 local terms energy: -255.780574 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -64.911 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -757.598482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.598482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.832962 (E_RNA) where: Base-Base interactions energy: -544.329 where: short stacking energy: -211.084 Base-Backbone interact. energy: 4.086 local terms energy: -217.590156 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -52.841 Dist. restrs. and SS energy: 0.234 (S_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: 262 Temperature: 1.350000 Total energy: -762.145453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.145453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.897886 (E_RNA) where: Base-Base interactions energy: -548.500 where: short stacking energy: -219.569 Base-Backbone interact. energy: -0.808 local terms energy: -213.590377 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1108.327325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.327325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.514500 (E_RNA) where: Base-Base interactions energy: -787.693 where: short stacking energy: -325.291 Base-Backbone interact. energy: -0.831 local terms energy: -320.990567 where: bonds (distance) C4'-P energy: -60.007 bonds (distance) P-C4' energy: -59.313 flat angles C4'-P-C4' energy: -65.383 flat angles P-C4'-P energy: -39.510 tors. eta vs tors. theta energy: -96.778 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1053.513052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.513052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.307023 (E_RNA) where: Base-Base interactions energy: -745.040 where: short stacking energy: -319.248 Base-Backbone interact. energy: -0.951 local terms energy: -308.316234 where: bonds (distance) C4'-P energy: -61.630 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -62.715 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -89.617 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1045.627313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.627313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.041023 (E_RNA) where: Base-Base interactions energy: -745.905 where: short stacking energy: -309.754 Base-Backbone interact. energy: -0.992 local terms energy: -299.143909 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -62.684 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -95.603 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1028.726873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.726873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.088890 (E_RNA) where: Base-Base interactions energy: -727.424 where: short stacking energy: -302.179 Base-Backbone interact. energy: -2.019 local terms energy: -299.645826 where: bonds (distance) C4'-P energy: -56.132 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -92.258 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -965.301142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.301142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.355713 (E_RNA) where: Base-Base interactions energy: -694.079 where: short stacking energy: -297.580 Base-Backbone interact. energy: -0.521 local terms energy: -271.755740 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -86.840 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -951.440381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.440381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.989908 (E_RNA) where: Base-Base interactions energy: -674.227 where: short stacking energy: -294.815 Base-Backbone interact. energy: -0.077 local terms energy: -277.685725 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -92.575 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -923.789406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.789406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.286639 (E_RNA) where: Base-Base interactions energy: -656.529 where: short stacking energy: -264.425 Base-Backbone interact. energy: -0.114 local terms energy: -268.643536 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -78.375 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -810.673897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.673897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.230439 (E_RNA) where: Base-Base interactions energy: -581.289 where: short stacking energy: -228.101 Base-Backbone interact. energy: 0.818 local terms energy: -230.759045 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -831.511380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.511380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.797962 (E_RNA) where: Base-Base interactions energy: -607.667 where: short stacking energy: -232.855 Base-Backbone interact. energy: -1.518 local terms energy: -223.612824 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -53.850 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -805.023380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.023380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.835671 (E_RNA) where: Base-Base interactions energy: -562.569 where: short stacking energy: -213.458 Base-Backbone interact. energy: -1.243 local terms energy: -242.023520 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -58.187 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1096.028388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.028388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.611672 (E_RNA) where: Base-Base interactions energy: -784.390 where: short stacking energy: -324.495 Base-Backbone interact. energy: -0.232 local terms energy: -312.989865 where: bonds (distance) C4'-P energy: -59.027 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -59.107 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -100.799 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1055.362099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.362099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.595152 (E_RNA) where: Base-Base interactions energy: -766.034 where: short stacking energy: -320.886 Base-Backbone interact. energy: -0.627 local terms energy: -288.934110 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -57.960 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -93.497 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1037.520218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.520218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.929343 (E_RNA) where: Base-Base interactions energy: -736.846 where: short stacking energy: -305.459 Base-Backbone interact. energy: -0.855 local terms energy: -301.227812 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -61.311 flat angles P-C4'-P energy: -42.000 tors. eta vs tors. theta energy: -92.520 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1036.560371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.560371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.974814 (E_RNA) where: Base-Base interactions energy: -726.565 where: short stacking energy: -309.123 Base-Backbone interact. energy: -1.964 local terms energy: -309.446401 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -66.701 flat angles P-C4'-P energy: -44.250 tors. eta vs tors. theta energy: -93.219 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -991.577323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.577323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.078445 (E_RNA) where: Base-Base interactions energy: -697.473 where: short stacking energy: -300.667 Base-Backbone interact. energy: -0.025 local terms energy: -294.580481 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -64.213 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -93.588 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -970.911352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.911352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.974817 (E_RNA) where: Base-Base interactions energy: -686.167 where: short stacking energy: -288.025 Base-Backbone interact. energy: -0.499 local terms energy: -285.308924 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -59.362 flat angles P-C4'-P energy: -44.921 tors. eta vs tors. theta energy: -86.659 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -934.137503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.137503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.052220 (E_RNA) where: Base-Base interactions energy: -666.555 where: short stacking energy: -275.391 Base-Backbone interact. energy: -0.666 local terms energy: -268.830560 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -83.565 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -822.255199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.255199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.946157 (E_RNA) where: Base-Base interactions energy: -605.168 where: short stacking energy: -213.805 Base-Backbone interact. energy: -3.098 local terms energy: -214.680366 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -55.622 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -808.041144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.041144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.745246 (E_RNA) where: Base-Base interactions energy: -589.014 where: short stacking energy: -209.042 Base-Backbone interact. energy: -1.038 local terms energy: -218.692892 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -720.622348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.622348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.638185 (E_RNA) where: Base-Base interactions energy: -501.077 where: short stacking energy: -199.865 Base-Backbone interact. energy: 2.733 local terms energy: -224.294378 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -56.485 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -55.976 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1105.905232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.905232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.336448 (E_RNA) where: Base-Base interactions energy: -779.170 where: short stacking energy: -328.898 Base-Backbone interact. energy: -0.030 local terms energy: -328.137259 where: bonds (distance) C4'-P energy: -56.177 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -68.522 flat angles P-C4'-P energy: -46.868 tors. eta vs tors. theta energy: -99.735 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1054.995131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.995131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.567082 (E_RNA) where: Base-Base interactions energy: -749.904 where: short stacking energy: -309.268 Base-Backbone interact. energy: -0.794 local terms energy: -304.868726 where: bonds (distance) C4'-P energy: -51.584 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -64.470 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -92.768 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1042.376865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.376865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.546247 (E_RNA) where: Base-Base interactions energy: -741.343 where: short stacking energy: -303.711 Base-Backbone interact. energy: -0.364 local terms energy: -300.838980 where: bonds (distance) C4'-P energy: -58.245 bonds (distance) P-C4' energy: -56.252 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -88.172 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1025.729493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.729493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.851187 (E_RNA) where: Base-Base interactions energy: -710.996 where: short stacking energy: -314.624 Base-Backbone interact. energy: -0.651 local terms energy: -315.204726 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -65.346 flat angles P-C4'-P energy: -46.200 tors. eta vs tors. theta energy: -99.518 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -984.525090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.525090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.681192 (E_RNA) where: Base-Base interactions energy: -696.037 where: short stacking energy: -301.602 Base-Backbone interact. energy: -1.327 local terms energy: -288.317201 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -61.346 flat angles P-C4'-P energy: -47.512 tors. eta vs tors. theta energy: -92.650 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -962.233892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.233892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.797684 (E_RNA) where: Base-Base interactions energy: -666.233 where: short stacking energy: -280.511 Base-Backbone interact. energy: 0.265 local terms energy: -296.829406 where: bonds (distance) C4'-P energy: -58.564 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -90.038 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -913.973529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.973529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.469714 (E_RNA) where: Base-Base interactions energy: -656.500 where: short stacking energy: -264.546 Base-Backbone interact. energy: -1.843 local terms energy: -257.127492 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -71.406 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -866.577742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.577742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.936038 (E_RNA) where: Base-Base interactions energy: -638.840 where: short stacking energy: -254.300 Base-Backbone interact. energy: -2.317 local terms energy: -225.778557 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -56.765 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -793.952305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.952305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.415026 (E_RNA) where: Base-Base interactions energy: -577.622 where: short stacking energy: -223.528 Base-Backbone interact. energy: -0.253 local terms energy: -216.540311 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -695.857364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.857364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.326094 (E_RNA) where: Base-Base interactions energy: -498.906 where: short stacking energy: -195.810 Base-Backbone interact. energy: 2.809 local terms energy: -201.229019 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1103.796592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.796592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.809614 (E_RNA) where: Base-Base interactions energy: -764.322 where: short stacking energy: -324.459 Base-Backbone interact. energy: -1.216 local terms energy: -339.271697 where: bonds (distance) C4'-P energy: -63.478 bonds (distance) P-C4' energy: -58.069 flat angles C4'-P-C4' energy: -64.509 flat angles P-C4'-P energy: -52.531 tors. eta vs tors. theta energy: -100.683 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1055.447378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.447378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.858337 (E_RNA) where: Base-Base interactions energy: -735.754 where: short stacking energy: -306.475 Base-Backbone interact. energy: -1.885 local terms energy: -318.219489 where: bonds (distance) C4'-P energy: -55.491 bonds (distance) P-C4' energy: -61.518 flat angles C4'-P-C4' energy: -64.242 flat angles P-C4'-P energy: -47.633 tors. eta vs tors. theta energy: -89.337 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1048.724070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.724070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.107936 (E_RNA) where: Base-Base interactions energy: -750.056 where: short stacking energy: -291.008 Base-Backbone interact. energy: -0.556 local terms energy: -298.495387 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -48.732 tors. eta vs tors. theta energy: -86.767 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1011.990484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.990484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.874558 (E_RNA) where: Base-Base interactions energy: -707.003 where: short stacking energy: -301.439 Base-Backbone interact. energy: -0.524 local terms energy: -305.347820 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -65.999 flat angles P-C4'-P energy: -45.842 tors. eta vs tors. theta energy: -90.783 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -981.468853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.468853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.969990 (E_RNA) where: Base-Base interactions energy: -674.515 where: short stacking energy: -295.368 Base-Backbone interact. energy: -0.920 local terms energy: -306.534381 where: bonds (distance) C4'-P energy: -61.264 bonds (distance) P-C4' energy: -57.356 flat angles C4'-P-C4' energy: -59.338 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -91.364 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -963.985042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.985042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.764565 (E_RNA) where: Base-Base interactions energy: -687.341 where: short stacking energy: -281.845 Base-Backbone interact. energy: -0.637 local terms energy: -276.787315 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -86.674 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -930.486497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.486497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.324553 (E_RNA) where: Base-Base interactions energy: -658.175 where: short stacking energy: -282.218 Base-Backbone interact. energy: 0.210 local terms energy: -274.360372 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -60.213 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -85.203 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -849.182025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.182025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.910149 (E_RNA) where: Base-Base interactions energy: -597.989 where: short stacking energy: -239.403 Base-Backbone interact. energy: -0.662 local terms energy: -251.258696 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -60.945 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -65.791 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -790.140389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.140389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.611368 (E_RNA) where: Base-Base interactions energy: -573.675 where: short stacking energy: -217.993 Base-Backbone interact. energy: 0.990 local terms energy: -217.926660 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -692.668142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.668142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.272782 (E_RNA) where: Base-Base interactions energy: -493.296 where: short stacking energy: -183.186 Base-Backbone interact. energy: 1.813 local terms energy: -202.789845 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1100.465174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.465174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.155852 (E_RNA) where: Base-Base interactions energy: -779.613 where: short stacking energy: -331.894 Base-Backbone interact. energy: -0.012 local terms energy: -321.530710 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -58.830 flat angles C4'-P-C4' energy: -63.189 flat angles P-C4'-P energy: -46.793 tors. eta vs tors. theta energy: -98.609 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1070.158275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.158275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.797209 (E_RNA) where: Base-Base interactions energy: -745.606 where: short stacking energy: -316.487 Base-Backbone interact. energy: -0.750 local terms energy: -324.440891 where: bonds (distance) C4'-P energy: -60.368 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -61.565 flat angles P-C4'-P energy: -51.205 tors. eta vs tors. theta energy: -92.796 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1037.399450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.399450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.972483 (E_RNA) where: Base-Base interactions energy: -732.344 where: short stacking energy: -311.732 Base-Backbone interact. energy: -0.185 local terms energy: -305.443239 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -63.112 flat angles P-C4'-P energy: -50.255 tors. eta vs tors. theta energy: -97.191 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1014.096631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.096631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.892708 (E_RNA) where: Base-Base interactions energy: -710.679 where: short stacking energy: -299.777 Base-Backbone interact. energy: -0.823 local terms energy: -303.390951 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -63.777 flat angles P-C4'-P energy: -44.135 tors. eta vs tors. theta energy: -91.048 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1007.839692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.839692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.214079 (E_RNA) where: Base-Base interactions energy: -703.931 where: short stacking energy: -293.096 Base-Backbone interact. energy: 1.333 local terms energy: -305.616023 where: bonds (distance) C4'-P energy: -61.263 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -91.532 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -965.161130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.161130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.460895 (E_RNA) where: Base-Base interactions energy: -697.535 where: short stacking energy: -288.241 Base-Backbone interact. energy: 0.961 local terms energy: -269.887370 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -76.940 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -902.706618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.706618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.412988 (E_RNA) where: Base-Base interactions energy: -629.502 where: short stacking energy: -264.835 Base-Backbone interact. energy: 1.279 local terms energy: -275.189556 where: bonds (distance) C4'-P energy: -54.427 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -69.228 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -845.978817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.978817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.703787 (E_RNA) where: Base-Base interactions energy: -577.888 where: short stacking energy: -233.044 Base-Backbone interact. energy: -1.030 local terms energy: -267.785009 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -58.194 flat angles P-C4'-P energy: -41.498 tors. eta vs tors. theta energy: -63.945 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -776.830390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.830390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.572198 (E_RNA) where: Base-Base interactions energy: -563.164 where: short stacking energy: -209.235 Base-Backbone interact. energy: 3.009 local terms energy: -217.416691 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -53.549 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -688.811289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.811289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.390867 (E_RNA) where: Base-Base interactions energy: -478.549 where: short stacking energy: -169.634 Base-Backbone interact. energy: -1.335 local terms energy: -209.506846 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1102.237836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.237836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.125963 (E_RNA) where: Base-Base interactions energy: -772.672 where: short stacking energy: -329.504 Base-Backbone interact. energy: 0.601 local terms energy: -331.054744 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -61.593 flat angles C4'-P-C4' energy: -65.432 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -105.370 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1070.207902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.207902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.886062 (E_RNA) where: Base-Base interactions energy: -751.438 where: short stacking energy: -322.469 Base-Backbone interact. energy: -0.749 local terms energy: -318.699458 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -68.982 flat angles P-C4'-P energy: -49.700 tors. eta vs tors. theta energy: -90.893 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1051.019597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.019597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.515761 (E_RNA) where: Base-Base interactions energy: -739.464 where: short stacking energy: -309.184 Base-Backbone interact. energy: -1.485 local terms energy: -310.567374 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -55.956 flat angles C4'-P-C4' energy: -61.936 flat angles P-C4'-P energy: -49.027 tors. eta vs tors. theta energy: -99.162 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1008.198140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.198140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.483055 (E_RNA) where: Base-Base interactions energy: -717.961 where: short stacking energy: -293.214 Base-Backbone interact. energy: -0.443 local terms energy: -290.079177 where: bonds (distance) C4'-P energy: -55.327 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -62.064 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -92.002 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -991.199582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.199582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.193894 (E_RNA) where: Base-Base interactions energy: -716.233 where: short stacking energy: -293.255 Base-Backbone interact. energy: -1.080 local terms energy: -274.881220 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -59.164 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -84.297 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -974.881373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.881373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.484513 (E_RNA) where: Base-Base interactions energy: -710.124 where: short stacking energy: -293.697 Base-Backbone interact. energy: -0.900 local terms energy: -264.460620 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -86.075 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -908.085655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.085655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.285604 (E_RNA) where: Base-Base interactions energy: -643.708 where: short stacking energy: -263.908 Base-Backbone interact. energy: -1.784 local terms energy: -263.792767 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -60.622 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -68.962 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -802.562035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.562035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.438232 (E_RNA) where: Base-Base interactions energy: -562.434 where: short stacking energy: -225.135 Base-Backbone interact. energy: -1.731 local terms energy: -239.273132 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -55.660 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -813.407999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.407999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.955447 (E_RNA) where: Base-Base interactions energy: -588.490 where: short stacking energy: -248.667 Base-Backbone interact. energy: -1.618 local terms energy: -223.847576 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -69.278 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -686.845331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.845331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.100940 (E_RNA) where: Base-Base interactions energy: -475.527 where: short stacking energy: -199.454 Base-Backbone interact. energy: 0.530 local terms energy: -213.103888 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1081.285315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.285315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.934284 (E_RNA) where: Base-Base interactions energy: -764.091 where: short stacking energy: -309.720 Base-Backbone interact. energy: -1.517 local terms energy: -316.325852 where: bonds (distance) C4'-P energy: -56.164 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -65.207 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -98.232 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1066.995821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.995821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.855910 (E_RNA) where: Base-Base interactions energy: -751.893 where: short stacking energy: -322.787 Base-Backbone interact. energy: -0.713 local terms energy: -315.250328 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -61.340 flat angles P-C4'-P energy: -46.667 tors. eta vs tors. theta energy: -97.493 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1047.112681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.112681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.597332 (E_RNA) where: Base-Base interactions energy: -743.695 where: short stacking energy: -320.927 Base-Backbone interact. energy: 0.635 local terms energy: -304.537982 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -56.235 flat angles C4'-P-C4' energy: -66.320 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -93.207 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1012.342383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.342383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.070386 (E_RNA) where: Base-Base interactions energy: -718.082 where: short stacking energy: -302.958 Base-Backbone interact. energy: -0.095 local terms energy: -294.894163 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -90.352 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -981.807760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.807760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.585159 (E_RNA) where: Base-Base interactions energy: -686.776 where: short stacking energy: -281.652 Base-Backbone interact. energy: -1.006 local terms energy: -294.803460 where: bonds (distance) C4'-P energy: -56.779 bonds (distance) P-C4' energy: -61.227 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -91.213 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -993.732692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.732692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.429398 (E_RNA) where: Base-Base interactions energy: -684.629 where: short stacking energy: -284.530 Base-Backbone interact. energy: -1.068 local terms energy: -308.731984 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -64.918 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -96.687 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -931.922140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.922140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.594575 (E_RNA) where: Base-Base interactions energy: -669.461 where: short stacking energy: -275.757 Base-Backbone interact. energy: -1.648 local terms energy: -261.485619 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -64.180 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -76.466 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -858.368338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.368338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.648110 (E_RNA) where: Base-Base interactions energy: -603.624 where: short stacking energy: -252.373 Base-Backbone interact. energy: -0.607 local terms energy: -255.416902 where: bonds (distance) C4'-P energy: -52.464 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -67.456 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -766.415149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.415149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.302486 (E_RNA) where: Base-Base interactions energy: -536.133 where: short stacking energy: -217.108 Base-Backbone interact. energy: -1.299 local terms energy: -230.870404 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -638.862477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.862477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.871663 (E_RNA) where: Base-Base interactions energy: -440.152 where: short stacking energy: -183.092 Base-Backbone interact. energy: 0.182 local terms energy: -202.901663 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1086.189008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.189008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.049122 (E_RNA) where: Base-Base interactions energy: -761.573 where: short stacking energy: -334.597 Base-Backbone interact. energy: -0.296 local terms energy: -326.180032 where: bonds (distance) C4'-P energy: -61.142 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -44.853 tors. eta vs tors. theta energy: -103.984 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1097.146541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.146541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.689615 (E_RNA) where: Base-Base interactions energy: -773.876 where: short stacking energy: -317.618 Base-Backbone interact. energy: -0.744 local terms energy: -323.069990 where: bonds (distance) C4'-P energy: -61.519 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -64.447 flat angles P-C4'-P energy: -45.936 tors. eta vs tors. theta energy: -97.981 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1054.105607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.105607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.789333 (E_RNA) where: Base-Base interactions energy: -751.824 where: short stacking energy: -321.029 Base-Backbone interact. energy: -0.165 local terms energy: -302.800948 where: bonds (distance) C4'-P energy: -58.164 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -66.190 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -94.600 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1000.171299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.171299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.809324 (E_RNA) where: Base-Base interactions energy: -706.574 where: short stacking energy: -299.654 Base-Backbone interact. energy: -0.822 local terms energy: -293.412886 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -66.290 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -90.251 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -981.427848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.427848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.246076 (E_RNA) where: Base-Base interactions energy: -691.502 where: short stacking energy: -290.108 Base-Backbone interact. energy: -0.410 local terms energy: -290.334379 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -91.745 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -974.044019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.044019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.548547 (E_RNA) where: Base-Base interactions energy: -681.977 where: short stacking energy: -278.436 Base-Backbone interact. energy: -1.557 local terms energy: -291.014411 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -58.108 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -45.227 tors. eta vs tors. theta energy: -82.830 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -909.450889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.450889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.698518 (E_RNA) where: Base-Base interactions energy: -644.135 where: short stacking energy: -254.335 Base-Backbone interact. energy: -2.509 local terms energy: -264.054553 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -81.017 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -809.744038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.744038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.193148 (E_RNA) where: Base-Base interactions energy: -574.886 where: short stacking energy: -228.386 Base-Backbone interact. energy: 0.464 local terms energy: -235.771664 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -59.507 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -755.141346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.141346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.637926 (E_RNA) where: Base-Base interactions energy: -542.230 where: short stacking energy: -195.741 Base-Backbone interact. energy: 3.106 local terms energy: -218.514468 where: bonds (distance) C4'-P energy: -52.594 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -676.416128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.416128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.985063 (E_RNA) where: Base-Base interactions energy: -468.597 where: short stacking energy: -174.377 Base-Backbone interact. energy: -2.098 local terms energy: -208.289833 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1097.369034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.369034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.440539 (E_RNA) where: Base-Base interactions energy: -754.955 where: short stacking energy: -335.945 Base-Backbone interact. energy: -0.013 local terms energy: -344.472711 where: bonds (distance) C4'-P energy: -63.881 bonds (distance) P-C4' energy: -66.647 flat angles C4'-P-C4' energy: -58.700 flat angles P-C4'-P energy: -53.239 tors. eta vs tors. theta energy: -102.005 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1089.605975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.605975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.182476 (E_RNA) where: Base-Base interactions energy: -778.872 where: short stacking energy: -321.041 Base-Backbone interact. energy: -0.400 local terms energy: -310.910418 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -61.315 flat angles C4'-P-C4' energy: -61.956 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -95.880 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1035.660330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.660330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.771322 (E_RNA) where: Base-Base interactions energy: -735.374 where: short stacking energy: -298.663 Base-Backbone interact. energy: -1.511 local terms energy: -298.886677 where: bonds (distance) C4'-P energy: -58.082 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -88.346 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1024.983742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.983742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.118041 (E_RNA) where: Base-Base interactions energy: -729.141 where: short stacking energy: -309.215 Base-Backbone interact. energy: 0.321 local terms energy: -296.297569 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -60.899 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -95.892 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -973.039495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.039495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.434924 (E_RNA) where: Base-Base interactions energy: -665.997 where: short stacking energy: -286.067 Base-Backbone interact. energy: -0.621 local terms energy: -306.816736 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -86.911 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -950.271394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.271394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.816526 (E_RNA) where: Base-Base interactions energy: -673.459 where: short stacking energy: -289.775 Base-Backbone interact. energy: -0.059 local terms energy: -277.298164 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -61.095 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -83.577 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -914.539986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.539986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.108211 (E_RNA) where: Base-Base interactions energy: -650.190 where: short stacking energy: -262.845 Base-Backbone interact. energy: -1.089 local terms energy: -265.829564 where: bonds (distance) C4'-P energy: -60.170 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -73.381 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -766.151741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.151741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.821351 (E_RNA) where: Base-Base interactions energy: -554.631 where: short stacking energy: -221.683 Base-Backbone interact. energy: -0.862 local terms energy: -214.329111 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -793.241947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.241947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.662433 (E_RNA) where: Base-Base interactions energy: -555.163 where: short stacking energy: -221.842 Base-Backbone interact. energy: -1.257 local terms energy: -237.242595 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -56.333 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -680.671402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.671402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.234678 (E_RNA) where: Base-Base interactions energy: -495.531 where: short stacking energy: -208.572 Base-Backbone interact. energy: 0.273 local terms energy: -191.976842 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1098.878122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.878122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.431871 (E_RNA) where: Base-Base interactions energy: -769.030 where: short stacking energy: -336.001 Base-Backbone interact. energy: -1.566 local terms energy: -328.836155 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -67.345 flat angles P-C4'-P energy: -48.978 tors. eta vs tors. theta energy: -100.082 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1075.083969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.083969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.540295 (E_RNA) where: Base-Base interactions energy: -769.878 where: short stacking energy: -334.297 Base-Backbone interact. energy: -0.880 local terms energy: -304.781856 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -62.603 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -101.124 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1032.826061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.826061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.304899 (E_RNA) where: Base-Base interactions energy: -733.726 where: short stacking energy: -309.000 Base-Backbone interact. energy: -0.632 local terms energy: -298.947021 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -66.329 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -89.854 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1034.698537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.698537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.324188 (E_RNA) where: Base-Base interactions energy: -721.406 where: short stacking energy: -303.284 Base-Backbone interact. energy: -0.721 local terms energy: -313.197045 where: bonds (distance) C4'-P energy: -62.114 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -95.133 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -974.828989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.828989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.421717 (E_RNA) where: Base-Base interactions energy: -692.223 where: short stacking energy: -279.914 Base-Backbone interact. energy: -0.382 local terms energy: -282.817388 where: bonds (distance) C4'-P energy: -58.540 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -77.053 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -971.314142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.314142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.431428 (E_RNA) where: Base-Base interactions energy: -693.523 where: short stacking energy: -278.776 Base-Backbone interact. energy: -0.233 local terms energy: -277.675416 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -64.686 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -83.153 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -918.144386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.144386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.245537 (E_RNA) where: Base-Base interactions energy: -660.428 where: short stacking energy: -267.283 Base-Backbone interact. energy: -0.964 local terms energy: -257.854337 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -77.845 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -810.538570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.538570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.309508 (E_RNA) where: Base-Base interactions energy: -591.597 where: short stacking energy: -243.821 Base-Backbone interact. energy: 1.606 local terms energy: -221.318405 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -55.962 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -795.904130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.904130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.792536 (E_RNA) where: Base-Base interactions energy: -569.400 where: short stacking energy: -249.488 Base-Backbone interact. energy: 0.715 local terms energy: -228.106878 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -63.078 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -704.577207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.577207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.892949 (E_RNA) where: Base-Base interactions energy: -484.728 where: short stacking energy: -200.627 Base-Backbone interact. energy: -0.903 local terms energy: -220.262360 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -57.679 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1083.918193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.918193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.652313 (E_RNA) where: Base-Base interactions energy: -754.242 where: short stacking energy: -325.577 Base-Backbone interact. energy: -0.933 local terms energy: -329.477292 where: bonds (distance) C4'-P energy: -54.034 bonds (distance) P-C4' energy: -64.475 flat angles C4'-P-C4' energy: -67.287 flat angles P-C4'-P energy: -46.564 tors. eta vs tors. theta energy: -97.117 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1064.337763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.337763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.700466 (E_RNA) where: Base-Base interactions energy: -739.277 where: short stacking energy: -309.559 Base-Backbone interact. energy: -1.177 local terms energy: -324.245573 where: bonds (distance) C4'-P energy: -56.199 bonds (distance) P-C4' energy: -56.716 flat angles C4'-P-C4' energy: -67.425 flat angles P-C4'-P energy: -49.135 tors. eta vs tors. theta energy: -94.770 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1042.732283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.732283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.441489 (E_RNA) where: Base-Base interactions energy: -742.557 where: short stacking energy: -302.486 Base-Backbone interact. energy: -0.585 local terms energy: -300.299428 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -61.687 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -96.024 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1004.178442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.178442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.813740 (E_RNA) where: Base-Base interactions energy: -715.763 where: short stacking energy: -297.115 Base-Backbone interact. energy: -0.319 local terms energy: -288.731831 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -86.978 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -963.579171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.579171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.058521 (E_RNA) where: Base-Base interactions energy: -688.552 where: short stacking energy: -288.117 Base-Backbone interact. energy: -0.405 local terms energy: -275.101359 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -43.335 tors. eta vs tors. theta energy: -88.362 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -946.052239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.052239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.569361 (E_RNA) where: Base-Base interactions energy: -676.522 where: short stacking energy: -273.794 Base-Backbone interact. energy: -0.396 local terms energy: -269.651221 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -89.115 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -925.950741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.950741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.704831 (E_RNA) where: Base-Base interactions energy: -656.674 where: short stacking energy: -251.841 Base-Backbone interact. energy: -0.655 local terms energy: -269.375631 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -60.727 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -65.988 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -863.205044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.205044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.645743 (E_RNA) where: Base-Base interactions energy: -620.473 where: short stacking energy: -259.762 Base-Backbone interact. energy: -1.465 local terms energy: -241.708507 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -70.202 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -768.728569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.728569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.369861 (E_RNA) where: Base-Base interactions energy: -547.111 where: short stacking energy: -212.625 Base-Backbone interact. energy: -2.246 local terms energy: -220.012920 where: bonds (distance) C4'-P energy: -54.128 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -54.368 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -703.853229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.853229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.955086 (E_RNA) where: Base-Base interactions energy: -496.138 where: short stacking energy: -193.694 Base-Backbone interact. energy: 3.048 local terms energy: -213.865328 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -52.994 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1083.550278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.550278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.511372 (E_RNA) where: Base-Base interactions energy: -761.910 where: short stacking energy: -325.481 Base-Backbone interact. energy: -1.741 local terms energy: -320.860291 where: bonds (distance) C4'-P energy: -54.941 bonds (distance) P-C4' energy: -58.607 flat angles C4'-P-C4' energy: -65.725 flat angles P-C4'-P energy: -42.902 tors. eta vs tors. theta energy: -98.685 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1065.440888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.440888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.076491 (E_RNA) where: Base-Base interactions energy: -747.052 where: short stacking energy: -309.217 Base-Backbone interact. energy: -0.985 local terms energy: -318.039828 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -52.713 flat angles C4'-P-C4' energy: -67.112 flat angles P-C4'-P energy: -49.012 tors. eta vs tors. theta energy: -95.104 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1045.513294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.513294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.145018 (E_RNA) where: Base-Base interactions energy: -735.754 where: short stacking energy: -294.860 Base-Backbone interact. energy: -0.510 local terms energy: -309.881318 where: bonds (distance) C4'-P energy: -56.920 bonds (distance) P-C4' energy: -60.350 flat angles C4'-P-C4' energy: -57.137 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -92.479 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -982.149453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.149453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.623468 (E_RNA) where: Base-Base interactions energy: -691.795 where: short stacking energy: -289.190 Base-Backbone interact. energy: -1.234 local terms energy: -289.593828 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -61.386 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -86.655 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -968.078429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.078429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.492513 (E_RNA) where: Base-Base interactions energy: -683.653 where: short stacking energy: -285.499 Base-Backbone interact. energy: -0.201 local terms energy: -284.637987 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -82.726 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -976.077438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.077438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.537458 (E_RNA) where: Base-Base interactions energy: -694.830 where: short stacking energy: -289.600 Base-Backbone interact. energy: -0.457 local terms energy: -281.250321 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -57.603 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -92.809 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -905.533141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.533141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.223797 (E_RNA) where: Base-Base interactions energy: -648.420 where: short stacking energy: -254.939 Base-Backbone interact. energy: -1.814 local terms energy: -255.989640 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -70.540 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -883.976283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.976283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.364923 (E_RNA) where: Base-Base interactions energy: -623.850 where: short stacking energy: -246.543 Base-Backbone interact. energy: -0.674 local terms energy: -260.840748 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -72.621 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -786.175823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.175823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.875596 (E_RNA) where: Base-Base interactions energy: -566.482 where: short stacking energy: -228.754 Base-Backbone interact. energy: 0.071 local terms energy: -220.464307 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -691.210822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.210822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.851904 (E_RNA) where: Base-Base interactions energy: -491.050 where: short stacking energy: -218.057 Base-Backbone interact. energy: 0.010 local terms energy: -207.811933 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 7.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1063.871322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.871322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.898107 (E_RNA) where: Base-Base interactions energy: -760.847 where: short stacking energy: -328.708 Base-Backbone interact. energy: -0.460 local terms energy: -304.590274 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -58.895 flat angles P-C4'-P energy: -47.319 tors. eta vs tors. theta energy: -98.012 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1079.566163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.566163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.747846 (E_RNA) where: Base-Base interactions energy: -770.081 where: short stacking energy: -325.548 Base-Backbone interact. energy: -0.044 local terms energy: -310.622331 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -58.308 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -100.036 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1035.491945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.491945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.697725 (E_RNA) where: Base-Base interactions energy: -721.732 where: short stacking energy: -308.689 Base-Backbone interact. energy: -1.703 local terms energy: -312.263497 where: bonds (distance) C4'-P energy: -58.333 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -62.249 flat angles P-C4'-P energy: -48.797 tors. eta vs tors. theta energy: -91.591 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1029.513607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.513607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.767319 (E_RNA) where: Base-Base interactions energy: -722.226 where: short stacking energy: -309.802 Base-Backbone interact. energy: -0.374 local terms energy: -307.166916 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -67.061 flat angles P-C4'-P energy: -41.919 tors. eta vs tors. theta energy: -94.202 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -982.973643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.973643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.421180 (E_RNA) where: Base-Base interactions energy: -701.860 where: short stacking energy: -288.494 Base-Backbone interact. energy: -1.219 local terms energy: -280.342421 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -92.195 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -978.719352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.719352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.169436 (E_RNA) where: Base-Base interactions energy: -686.275 where: short stacking energy: -274.020 Base-Backbone interact. energy: -0.484 local terms energy: -293.410480 where: bonds (distance) C4'-P energy: -58.113 bonds (distance) P-C4' energy: -54.992 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -44.473 tors. eta vs tors. theta energy: -83.585 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -870.761308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.761308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.743412 (E_RNA) where: Base-Base interactions energy: -614.239 where: short stacking energy: -243.613 Base-Backbone interact. energy: -2.509 local terms energy: -254.995300 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -71.308 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -891.615527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.615527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.024680 (E_RNA) where: Base-Base interactions energy: -624.725 where: short stacking energy: -262.554 Base-Backbone interact. energy: 2.051 local terms energy: -270.350380 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -76.241 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -780.766232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.766232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.485820 (E_RNA) where: Base-Base interactions energy: -560.934 where: short stacking energy: -227.684 Base-Backbone interact. energy: -1.267 local terms energy: -219.284918 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -708.953609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.953609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.757149 (E_RNA) where: Base-Base interactions energy: -500.457 where: short stacking energy: -205.328 Base-Backbone interact. energy: -1.856 local terms energy: -212.444727 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -56.377 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1089.883968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.883968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.506233 (E_RNA) where: Base-Base interactions energy: -764.635 where: short stacking energy: -322.164 Base-Backbone interact. energy: -0.817 local terms energy: -325.053916 where: bonds (distance) C4'-P energy: -58.197 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -70.730 flat angles P-C4'-P energy: -48.625 tors. eta vs tors. theta energy: -97.192 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1063.326793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.326793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.501361 (E_RNA) where: Base-Base interactions energy: -751.800 where: short stacking energy: -301.110 Base-Backbone interact. energy: -0.601 local terms energy: -312.100246 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -48.768 tors. eta vs tors. theta energy: -89.762 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1032.809304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.809304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.471099 (E_RNA) where: Base-Base interactions energy: -730.997 where: short stacking energy: -302.211 Base-Backbone interact. energy: 0.034 local terms energy: -302.508036 where: bonds (distance) C4'-P energy: -51.788 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -62.241 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -87.786 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1006.796715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.796715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.053675 (E_RNA) where: Base-Base interactions energy: -715.431 where: short stacking energy: -299.473 Base-Backbone interact. energy: -1.175 local terms energy: -290.447670 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -60.278 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -84.659 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -984.979798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.979798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.264536 (E_RNA) where: Base-Base interactions energy: -687.397 where: short stacking energy: -292.876 Base-Backbone interact. energy: 0.014 local terms energy: -297.881091 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -60.758 flat angles P-C4'-P energy: -47.728 tors. eta vs tors. theta energy: -84.853 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -948.339964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.339964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.644557 (E_RNA) where: Base-Base interactions energy: -674.379 where: short stacking energy: -263.780 Base-Backbone interact. energy: -1.150 local terms energy: -273.115275 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -44.120 tors. eta vs tors. theta energy: -79.611 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -939.590554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.590554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.828666 (E_RNA) where: Base-Base interactions energy: -661.840 where: short stacking energy: -281.135 Base-Backbone interact. energy: -1.849 local terms energy: -277.140071 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -61.463 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -77.054 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -858.271506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.271506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.896692 (E_RNA) where: Base-Base interactions energy: -604.138 where: short stacking energy: -241.450 Base-Backbone interact. energy: -1.279 local terms energy: -253.479768 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -59.310 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -64.677 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -746.276162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.276162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.062999 (E_RNA) where: Base-Base interactions energy: -529.355 where: short stacking energy: -216.022 Base-Backbone interact. energy: -0.455 local terms energy: -218.252697 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -695.248997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.248997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.230868 (E_RNA) where: Base-Base interactions energy: -505.182 where: short stacking energy: -211.401 Base-Backbone interact. energy: -1.211 local terms energy: -192.838477 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1086.776410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.776410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.503941 (E_RNA) where: Base-Base interactions energy: -762.395 where: short stacking energy: -331.249 Base-Backbone interact. energy: -0.138 local terms energy: -324.970523 where: bonds (distance) C4'-P energy: -55.826 bonds (distance) P-C4' energy: -57.658 flat angles C4'-P-C4' energy: -71.358 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -96.994 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1046.789371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.789371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.663682 (E_RNA) where: Base-Base interactions energy: -744.578 where: short stacking energy: -299.859 Base-Backbone interact. energy: -1.175 local terms energy: -302.910222 where: bonds (distance) C4'-P energy: -56.718 bonds (distance) P-C4' energy: -59.169 flat angles C4'-P-C4' energy: -57.960 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -86.950 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1043.168391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.168391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.555393 (E_RNA) where: Base-Base interactions energy: -739.011 where: short stacking energy: -315.133 Base-Backbone interact. energy: -0.813 local terms energy: -303.731898 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -63.319 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -96.600 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1022.880727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.880727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.146869 (E_RNA) where: Base-Base interactions energy: -727.738 where: short stacking energy: -298.414 Base-Backbone interact. energy: 0.150 local terms energy: -295.558921 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -64.548 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -92.265 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -963.675997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.675997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.540558 (E_RNA) where: Base-Base interactions energy: -679.512 where: short stacking energy: -284.393 Base-Backbone interact. energy: -1.040 local terms energy: -284.988684 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -55.093 flat angles C4'-P-C4' energy: -60.038 flat angles P-C4'-P energy: -42.181 tors. eta vs tors. theta energy: -78.808 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -933.966061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.966061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.021695 (E_RNA) where: Base-Base interactions energy: -658.884 where: short stacking energy: -266.530 Base-Backbone interact. energy: 0.087 local terms energy: -276.224994 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -60.174 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -77.573 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -931.724208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.724208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.929807 (E_RNA) where: Base-Base interactions energy: -683.705 where: short stacking energy: -267.853 Base-Backbone interact. energy: 1.826 local terms energy: -251.050486 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -81.246 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -852.079722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.079722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.078640 (E_RNA) where: Base-Base interactions energy: -614.861 where: short stacking energy: -243.135 Base-Backbone interact. energy: 1.252 local terms energy: -239.469662 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -64.626 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -740.087837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.087837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.627433 (E_RNA) where: Base-Base interactions energy: -530.810 where: short stacking energy: -217.637 Base-Backbone interact. energy: -0.920 local terms energy: -208.897870 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -726.386422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.386422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.227226 (E_RNA) where: Base-Base interactions energy: -517.016 where: short stacking energy: -200.857 Base-Backbone interact. energy: -1.092 local terms energy: -219.119575 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 10.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1081.282924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.282924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.553776 (E_RNA) where: Base-Base interactions energy: -760.832 where: short stacking energy: -315.931 Base-Backbone interact. energy: -0.546 local terms energy: -320.176026 where: bonds (distance) C4'-P energy: -57.207 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -64.601 flat angles P-C4'-P energy: -45.272 tors. eta vs tors. theta energy: -97.397 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1066.100872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.100872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.081768 (E_RNA) where: Base-Base interactions energy: -747.544 where: short stacking energy: -313.835 Base-Backbone interact. energy: -0.055 local terms energy: -319.482696 where: bonds (distance) C4'-P energy: -57.545 bonds (distance) P-C4' energy: -65.806 flat angles C4'-P-C4' energy: -59.953 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -96.404 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1027.504177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.504177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.079409 (E_RNA) where: Base-Base interactions energy: -729.955 where: short stacking energy: -315.041 Base-Backbone interact. energy: -0.867 local terms energy: -297.257643 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -55.450 flat angles C4'-P-C4' energy: -61.650 flat angles P-C4'-P energy: -45.438 tors. eta vs tors. theta energy: -94.741 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1001.592634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.592634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.103051 (E_RNA) where: Base-Base interactions energy: -705.051 where: short stacking energy: -285.559 Base-Backbone interact. energy: 0.924 local terms energy: -297.976268 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -50.341 tors. eta vs tors. theta energy: -87.562 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -964.287184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.287184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.614188 (E_RNA) where: Base-Base interactions energy: -685.715 where: short stacking energy: -281.516 Base-Backbone interact. energy: -0.335 local terms energy: -278.564411 where: bonds (distance) C4'-P energy: -55.310 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -41.035 tors. eta vs tors. theta energy: -74.281 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -952.662188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.662188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.993643 (E_RNA) where: Base-Base interactions energy: -677.940 where: short stacking energy: -275.481 Base-Backbone interact. energy: -0.702 local terms energy: -274.351955 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -62.728 flat angles P-C4'-P energy: -40.710 tors. eta vs tors. theta energy: -79.709 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -930.357070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.357070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.161510 (E_RNA) where: Base-Base interactions energy: -666.299 where: short stacking energy: -274.878 Base-Backbone interact. energy: -1.032 local terms energy: -263.829666 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -56.145 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -75.504 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -843.516117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.516117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.539634 (E_RNA) where: Base-Base interactions energy: -600.433 where: short stacking energy: -243.964 Base-Backbone interact. energy: -2.257 local terms energy: -241.849643 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -763.503052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.503052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.245235 (E_RNA) where: Base-Base interactions energy: -538.559 where: short stacking energy: -229.602 Base-Backbone interact. energy: 0.505 local terms energy: -238.190547 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -65.322 Dist. restrs. and SS energy: 12.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -722.711050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.711050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.076923 (E_RNA) where: Base-Base interactions energy: -510.883 where: short stacking energy: -203.538 Base-Backbone interact. energy: -2.035 local terms energy: -210.159134 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1078.195412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.195412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.654079 (E_RNA) where: Base-Base interactions energy: -766.229 where: short stacking energy: -319.320 Base-Backbone interact. energy: -0.949 local terms energy: -311.475957 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -56.945 flat angles C4'-P-C4' energy: -64.891 flat angles P-C4'-P energy: -43.438 tors. eta vs tors. theta energy: -96.447 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1077.888936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.888936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.130627 (E_RNA) where: Base-Base interactions energy: -758.573 where: short stacking energy: -329.987 Base-Backbone interact. energy: -1.896 local terms energy: -317.661900 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -62.318 flat angles C4'-P-C4' energy: -65.373 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -93.476 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1043.850035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.850035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.934870 (E_RNA) where: Base-Base interactions energy: -744.754 where: short stacking energy: -313.461 Base-Backbone interact. energy: -0.894 local terms energy: -299.286333 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -63.883 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -99.691 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1005.605839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.605839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.276881 (E_RNA) where: Base-Base interactions energy: -714.271 where: short stacking energy: -294.214 Base-Backbone interact. energy: -0.332 local terms energy: -291.674165 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -59.657 flat angles C4'-P-C4' energy: -61.736 flat angles P-C4'-P energy: -46.525 tors. eta vs tors. theta energy: -77.744 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -966.976876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.976876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.125395 (E_RNA) where: Base-Base interactions energy: -693.214 where: short stacking energy: -284.629 Base-Backbone interact. energy: -0.662 local terms energy: -273.249727 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -58.464 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -80.812 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -974.804527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.804527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.728290 (E_RNA) where: Base-Base interactions energy: -682.380 where: short stacking energy: -300.134 Base-Backbone interact. energy: -0.717 local terms energy: -292.631509 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -58.423 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -87.531 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -912.391105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.391105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.805803 (E_RNA) where: Base-Base interactions energy: -658.507 where: short stacking energy: -264.193 Base-Backbone interact. energy: -0.605 local terms energy: -253.693783 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -81.665 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -834.287432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.287432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.514382 (E_RNA) where: Base-Base interactions energy: -602.988 where: short stacking energy: -243.190 Base-Backbone interact. energy: -2.161 local terms energy: -230.364807 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -58.298 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -728.726967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.726967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.671645 (E_RNA) where: Base-Base interactions energy: -500.993 where: short stacking energy: -221.238 Base-Backbone interact. energy: -2.020 local terms energy: -229.658238 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -57.341 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -714.420847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.420847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.001578 (E_RNA) where: Base-Base interactions energy: -491.343 where: short stacking energy: -192.862 Base-Backbone interact. energy: 2.874 local terms energy: -226.532260 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -56.114 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1082.848361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.848361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.979796 (E_RNA) where: Base-Base interactions energy: -765.487 where: short stacking energy: -322.194 Base-Backbone interact. energy: -0.336 local terms energy: -317.157126 where: bonds (distance) C4'-P energy: -61.141 bonds (distance) P-C4' energy: -61.412 flat angles C4'-P-C4' energy: -65.976 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -89.038 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1064.967751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.967751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.997153 (E_RNA) where: Base-Base interactions energy: -747.444 where: short stacking energy: -318.162 Base-Backbone interact. energy: -1.031 local terms energy: -317.521430 where: bonds (distance) C4'-P energy: -57.998 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -63.085 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -101.049 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1056.668897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.668897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.121590 (E_RNA) where: Base-Base interactions energy: -758.062 where: short stacking energy: -322.381 Base-Backbone interact. energy: -0.335 local terms energy: -298.723908 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -58.026 flat angles C4'-P-C4' energy: -68.143 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -96.812 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -994.178142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.178142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.899211 (E_RNA) where: Base-Base interactions energy: -726.116 where: short stacking energy: -287.434 Base-Backbone interact. energy: -0.617 local terms energy: -268.166087 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -46.690 tors. eta vs tors. theta energy: -78.534 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1001.584586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.584586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.762770 (E_RNA) where: Base-Base interactions energy: -707.964 where: short stacking energy: -286.425 Base-Backbone interact. energy: 0.545 local terms energy: -294.344311 where: bonds (distance) C4'-P energy: -54.083 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -62.895 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -86.889 Dist. restrs. and SS energy: 0.178 (S_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: 280 Temperature: 1.150000 Total energy: -939.410672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.410672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.091209 (E_RNA) where: Base-Base interactions energy: -679.638 where: short stacking energy: -276.729 Base-Backbone interact. energy: 0.236 local terms energy: -260.688991 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -73.723 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -885.410921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.410921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.862583 (E_RNA) where: Base-Base interactions energy: -629.245 where: short stacking energy: -248.140 Base-Backbone interact. energy: 0.094 local terms energy: -257.711527 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -59.219 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -70.351 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -914.748329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.748329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.273918 (E_RNA) where: Base-Base interactions energy: -644.340 where: short stacking energy: -252.853 Base-Backbone interact. energy: -1.225 local terms energy: -269.707979 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -59.910 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -79.860 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -752.388779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.388779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.051670 (E_RNA) where: Base-Base interactions energy: -531.031 where: short stacking energy: -205.235 Base-Backbone interact. energy: 1.706 local terms energy: -223.726398 where: bonds (distance) C4'-P energy: -52.927 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -676.104737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.104737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.471830 (E_RNA) where: Base-Base interactions energy: -457.978 where: short stacking energy: -189.856 Base-Backbone interact. energy: 0.477 local terms energy: -228.970604 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 10.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1069.572713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.572713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.208056 (E_RNA) where: Base-Base interactions energy: -760.082 where: short stacking energy: -310.539 Base-Backbone interact. energy: -1.010 local terms energy: -310.115506 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -58.867 flat angles C4'-P-C4' energy: -69.713 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -90.544 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1061.603478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.603478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.778629 (E_RNA) where: Base-Base interactions energy: -760.954 where: short stacking energy: -327.732 Base-Backbone interact. energy: -0.740 local terms energy: -300.085283 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -66.441 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -97.742 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1036.138644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.138644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.032676 (E_RNA) where: Base-Base interactions energy: -741.198 where: short stacking energy: -320.136 Base-Backbone interact. energy: -0.168 local terms energy: -295.666176 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -45.995 tors. eta vs tors. theta energy: -95.861 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -990.079751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.079751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.357652 (E_RNA) where: Base-Base interactions energy: -706.123 where: short stacking energy: -279.310 Base-Backbone interact. energy: -1.398 local terms energy: -282.835859 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -60.597 flat angles C4'-P-C4' energy: -60.232 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -76.150 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -973.459032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.459032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.381823 (E_RNA) where: Base-Base interactions energy: -706.719 where: short stacking energy: -306.005 Base-Backbone interact. energy: -0.592 local terms energy: -267.071097 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -60.124 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -91.906 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -941.564388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.564388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.822601 (E_RNA) where: Base-Base interactions energy: -664.731 where: short stacking energy: -259.496 Base-Backbone interact. energy: 4.988 local terms energy: -283.079907 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -57.401 flat angles C4'-P-C4' energy: -60.830 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -79.497 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -903.449367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.449367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.688907 (E_RNA) where: Base-Base interactions energy: -629.480 where: short stacking energy: -251.799 Base-Backbone interact. energy: -0.109 local terms energy: -276.100007 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -42.002 tors. eta vs tors. theta energy: -72.648 Dist. restrs. and SS energy: 2.240 (S_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: 281 Temperature: 1.250000 Total energy: -924.435757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.435757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.975815 (E_RNA) where: Base-Base interactions energy: -641.755 where: short stacking energy: -275.695 Base-Backbone interact. energy: -0.124 local terms energy: -283.096316 where: bonds (distance) C4'-P energy: -54.894 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -70.516 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -86.162 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -788.942534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.942534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.247328 (E_RNA) where: Base-Base interactions energy: -559.218 where: short stacking energy: -240.329 Base-Backbone interact. energy: 7.511 local terms energy: -238.541180 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -62.678 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -668.387322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.387322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.908468 (E_RNA) where: Base-Base interactions energy: -468.206 where: short stacking energy: -199.602 Base-Backbone interact. energy: 1.138 local terms energy: -216.840359 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 15.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1080.170625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.170625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.362200 (E_RNA) where: Base-Base interactions energy: -755.867 where: short stacking energy: -328.068 Base-Backbone interact. energy: -1.573 local terms energy: -322.922557 where: bonds (distance) C4'-P energy: -64.450 bonds (distance) P-C4' energy: -59.751 flat angles C4'-P-C4' energy: -62.043 flat angles P-C4'-P energy: -43.600 tors. eta vs tors. theta energy: -93.078 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1064.421617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.421617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.644448 (E_RNA) where: Base-Base interactions energy: -744.871 where: short stacking energy: -302.132 Base-Backbone interact. energy: -0.478 local terms energy: -319.295898 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -55.864 flat angles C4'-P-C4' energy: -69.123 flat angles P-C4'-P energy: -48.702 tors. eta vs tors. theta energy: -88.231 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1047.632505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.632505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.247038 (E_RNA) where: Base-Base interactions energy: -731.963 where: short stacking energy: -309.232 Base-Backbone interact. energy: -0.714 local terms energy: -315.570336 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -62.397 flat angles P-C4'-P energy: -43.888 tors. eta vs tors. theta energy: -97.191 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -999.518825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.518825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.881932 (E_RNA) where: Base-Base interactions energy: -711.644 where: short stacking energy: -287.281 Base-Backbone interact. energy: 1.158 local terms energy: -289.395500 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -65.828 flat angles P-C4'-P energy: -48.989 tors. eta vs tors. theta energy: -80.435 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -983.361136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.361136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.140356 (E_RNA) where: Base-Base interactions energy: -691.099 where: short stacking energy: -296.378 Base-Backbone interact. energy: 0.314 local terms energy: -293.356060 where: bonds (distance) C4'-P energy: -55.550 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -57.912 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -91.508 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -955.276871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.276871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.888491 (E_RNA) where: Base-Base interactions energy: -689.847 where: short stacking energy: -281.759 Base-Backbone interact. energy: -1.913 local terms energy: -264.129165 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -59.453 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -75.137 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -947.674930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.674930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.749741 (E_RNA) where: Base-Base interactions energy: -679.976 where: short stacking energy: -286.702 Base-Backbone interact. energy: -0.243 local terms energy: -267.531357 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -90.426 Dist. restrs. and SS energy: 0.075 (S_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: 282 Temperature: 1.250000 Total energy: -850.805746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.805746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.545029 (E_RNA) where: Base-Base interactions energy: -594.784 where: short stacking energy: -220.195 Base-Backbone interact. energy: 1.013 local terms energy: -258.773831 where: bonds (distance) C4'-P energy: -58.112 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -65.070 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -776.915659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.915659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.520203 (E_RNA) where: Base-Base interactions energy: -561.732 where: short stacking energy: -215.732 Base-Backbone interact. energy: -1.536 local terms energy: -214.252263 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -664.497490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.497490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.027804 (E_RNA) where: Base-Base interactions energy: -462.454 where: short stacking energy: -188.375 Base-Backbone interact. energy: -0.995 local terms energy: -212.578045 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 11.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1083.334778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.334778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.654943 (E_RNA) where: Base-Base interactions energy: -742.945 where: short stacking energy: -331.591 Base-Backbone interact. energy: -0.412 local terms energy: -340.298534 where: bonds (distance) C4'-P energy: -58.041 bonds (distance) P-C4' energy: -62.853 flat angles C4'-P-C4' energy: -69.540 flat angles P-C4'-P energy: -52.780 tors. eta vs tors. theta energy: -97.085 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1073.021305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.021305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.037101 (E_RNA) where: Base-Base interactions energy: -750.769 where: short stacking energy: -321.406 Base-Backbone interact. energy: 0.870 local terms energy: -324.137753 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -62.086 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -44.900 tors. eta vs tors. theta energy: -102.185 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1036.286742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.286742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.527635 (E_RNA) where: Base-Base interactions energy: -729.148 where: short stacking energy: -301.292 Base-Backbone interact. energy: -1.106 local terms energy: -306.272814 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -61.353 flat angles P-C4'-P energy: -47.739 tors. eta vs tors. theta energy: -88.635 Dist. restrs. and SS energy: 0.241 (S_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: -987.703821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.703821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.720785 (E_RNA) where: Base-Base interactions energy: -704.541 where: short stacking energy: -272.343 Base-Backbone interact. energy: -1.570 local terms energy: -282.610080 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -62.311 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -74.162 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -995.152428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.152428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.335948 (E_RNA) where: Base-Base interactions energy: -711.859 where: short stacking energy: -300.008 Base-Backbone interact. energy: 0.594 local terms energy: -284.070996 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -89.465 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -963.322002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.322002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.612030 (E_RNA) where: Base-Base interactions energy: -672.869 where: short stacking energy: -283.859 Base-Backbone interact. energy: -0.131 local terms energy: -290.611955 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -66.322 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -83.594 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -923.462655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.462655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.533811 (E_RNA) where: Base-Base interactions energy: -675.849 where: short stacking energy: -273.109 Base-Backbone interact. energy: -0.663 local terms energy: -248.021616 where: bonds (distance) C4'-P energy: -55.085 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -61.623 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -71.060 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -870.256552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.256552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.502645 (E_RNA) where: Base-Base interactions energy: -631.022 where: short stacking energy: -235.292 Base-Backbone interact. energy: -1.304 local terms energy: -239.176752 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -66.700 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -792.451217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.451217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.823400 (E_RNA) where: Base-Base interactions energy: -582.720 where: short stacking energy: -232.695 Base-Backbone interact. energy: -2.421 local terms energy: -207.682198 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -59.907 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -654.832430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.832430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.256931 (E_RNA) where: Base-Base interactions energy: -456.297 where: short stacking energy: -173.079 Base-Backbone interact. energy: -0.191 local terms energy: -208.768587 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -57.857 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 10.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1082.944931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.944931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.551936 (E_RNA) where: Base-Base interactions energy: -762.322 where: short stacking energy: -329.926 Base-Backbone interact. energy: -0.234 local terms energy: -321.996245 where: bonds (distance) C4'-P energy: -60.460 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -100.502 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1067.689072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.689072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.937788 (E_RNA) where: Base-Base interactions energy: -745.346 where: short stacking energy: -322.303 Base-Backbone interact. energy: -0.904 local terms energy: -321.687946 where: bonds (distance) C4'-P energy: -62.023 bonds (distance) P-C4' energy: -62.025 flat angles C4'-P-C4' energy: -67.213 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -93.959 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1038.177759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.177759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.292670 (E_RNA) where: Base-Base interactions energy: -738.444 where: short stacking energy: -307.667 Base-Backbone interact. energy: -0.950 local terms energy: -299.898736 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -68.119 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -91.171 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1026.760271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.760271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.376531 (E_RNA) where: Base-Base interactions energy: -736.931 where: short stacking energy: -307.691 Base-Backbone interact. energy: -0.100 local terms energy: -290.345091 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -59.272 flat angles C4'-P-C4' energy: -63.128 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -86.784 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -999.899205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.899205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.661955 (E_RNA) where: Base-Base interactions energy: -711.842 where: short stacking energy: -297.317 Base-Backbone interact. energy: -0.443 local terms energy: -288.376415 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -90.711 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -984.342790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.342790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.895208 (E_RNA) where: Base-Base interactions energy: -708.632 where: short stacking energy: -299.021 Base-Backbone interact. energy: -0.787 local terms energy: -275.476231 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -61.265 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -90.163 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -889.264590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.264590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.000259 (E_RNA) where: Base-Base interactions energy: -639.471 where: short stacking energy: -263.341 Base-Backbone interact. energy: -1.606 local terms energy: -250.923103 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -59.393 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -72.498 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -886.260255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.260255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.943069 (E_RNA) where: Base-Base interactions energy: -637.673 where: short stacking energy: -258.673 Base-Backbone interact. energy: -0.713 local terms energy: -249.557307 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -77.885 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -819.563423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.563423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.016611 (E_RNA) where: Base-Base interactions energy: -598.703 where: short stacking energy: -240.089 Base-Backbone interact. energy: -1.252 local terms energy: -223.061865 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -58.453 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -613.197652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.197652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.528922 (E_RNA) where: Base-Base interactions energy: -423.505 where: short stacking energy: -181.836 Base-Backbone interact. energy: 0.595 local terms energy: -205.618957 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 15.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1086.330027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.330027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.451553 (E_RNA) where: Base-Base interactions energy: -759.616 where: short stacking energy: -308.132 Base-Backbone interact. energy: -0.254 local terms energy: -326.581110 where: bonds (distance) C4'-P energy: -58.292 bonds (distance) P-C4' energy: -54.799 flat angles C4'-P-C4' energy: -66.218 flat angles P-C4'-P energy: -47.073 tors. eta vs tors. theta energy: -100.200 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1083.692542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.692542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.513339 (E_RNA) where: Base-Base interactions energy: -763.546 where: short stacking energy: -320.831 Base-Backbone interact. energy: -0.686 local terms energy: -320.281791 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -63.922 flat angles P-C4'-P energy: -51.069 tors. eta vs tors. theta energy: -98.738 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1052.539285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.539285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.045525 (E_RNA) where: Base-Base interactions energy: -750.520 where: short stacking energy: -323.140 Base-Backbone interact. energy: -0.119 local terms energy: -302.405926 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -60.600 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -95.912 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -991.907742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.907742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.758289 (E_RNA) where: Base-Base interactions energy: -704.112 where: short stacking energy: -293.211 Base-Backbone interact. energy: -0.063 local terms energy: -288.583441 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -43.805 tors. eta vs tors. theta energy: -81.478 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -971.515683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.515683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.983015 (E_RNA) where: Base-Base interactions energy: -693.646 where: short stacking energy: -302.718 Base-Backbone interact. energy: 1.528 local terms energy: -279.864271 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -64.047 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -91.052 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -983.715784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.715784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.600694 (E_RNA) where: Base-Base interactions energy: -720.161 where: short stacking energy: -310.349 Base-Backbone interact. energy: -0.101 local terms energy: -264.338900 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -86.903 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -909.245490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.245490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.084837 (E_RNA) where: Base-Base interactions energy: -658.488 where: short stacking energy: -261.770 Base-Backbone interact. energy: -0.307 local terms energy: -252.289475 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -71.284 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -888.999440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.999440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.774077 (E_RNA) where: Base-Base interactions energy: -624.796 where: short stacking energy: -267.658 Base-Backbone interact. energy: -1.730 local terms energy: -264.248563 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -42.712 tors. eta vs tors. theta energy: -69.225 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -802.323439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.323439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.208695 (E_RNA) where: Base-Base interactions energy: -567.711 where: short stacking energy: -224.465 Base-Backbone interact. energy: -1.667 local terms energy: -233.830237 where: bonds (distance) C4'-P energy: -53.970 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -604.248234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.248234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.161373 (E_RNA) where: Base-Base interactions energy: -419.703 where: short stacking energy: -180.647 Base-Backbone interact. energy: 0.981 local terms energy: -201.439135 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 15.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1088.725976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.725976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.394454 (E_RNA) where: Base-Base interactions energy: -765.106 where: short stacking energy: -340.443 Base-Backbone interact. energy: -0.789 local terms energy: -323.498769 where: bonds (distance) C4'-P energy: -56.888 bonds (distance) P-C4' energy: -57.964 flat angles C4'-P-C4' energy: -67.811 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -98.695 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1072.472239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.472239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.266456 (E_RNA) where: Base-Base interactions energy: -750.023 where: short stacking energy: -313.337 Base-Backbone interact. energy: -1.807 local terms energy: -321.436675 where: bonds (distance) C4'-P energy: -63.338 bonds (distance) P-C4' energy: -57.381 flat angles C4'-P-C4' energy: -67.162 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -98.806 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1057.975785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.975785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.015957 (E_RNA) where: Base-Base interactions energy: -747.914 where: short stacking energy: -316.531 Base-Backbone interact. energy: -1.404 local terms energy: -310.697931 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -70.225 flat angles P-C4'-P energy: -53.137 tors. eta vs tors. theta energy: -89.599 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -987.813012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.813012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.612196 (E_RNA) where: Base-Base interactions energy: -710.553 where: short stacking energy: -292.396 Base-Backbone interact. energy: -0.943 local terms energy: -277.116254 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -88.961 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1006.954796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.954796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.713790 (E_RNA) where: Base-Base interactions energy: -692.749 where: short stacking energy: -288.785 Base-Backbone interact. energy: -0.103 local terms energy: -314.861253 where: bonds (distance) C4'-P energy: -58.186 bonds (distance) P-C4' energy: -55.776 flat angles C4'-P-C4' energy: -70.226 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -88.964 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -944.467408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.467408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.895489 (E_RNA) where: Base-Base interactions energy: -667.593 where: short stacking energy: -283.399 Base-Backbone interact. energy: -0.520 local terms energy: -276.782384 where: bonds (distance) C4'-P energy: -52.186 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -64.980 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -78.711 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -906.506346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.506346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.619937 (E_RNA) where: Base-Base interactions energy: -659.161 where: short stacking energy: -259.634 Base-Backbone interact. energy: 0.606 local terms energy: -249.064879 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -69.275 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -863.610351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.610351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.280419 (E_RNA) where: Base-Base interactions energy: -606.321 where: short stacking energy: -242.301 Base-Backbone interact. energy: -0.002 local terms energy: -258.957059 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -76.760 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -806.069757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.069757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.261794 (E_RNA) where: Base-Base interactions energy: -571.962 where: short stacking energy: -225.759 Base-Backbone interact. energy: -1.212 local terms energy: -234.088273 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -54.820 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -621.243772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.243772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.781357 (E_RNA) where: Base-Base interactions energy: -420.435 where: short stacking energy: -177.442 Base-Backbone interact. energy: 1.136 local terms energy: -217.481883 where: bonds (distance) C4'-P energy: -56.294 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 15.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1068.129035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.129035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.049145 (E_RNA) where: Base-Base interactions energy: -766.933 where: short stacking energy: -327.824 Base-Backbone interact. energy: -0.205 local terms energy: -301.910887 where: bonds (distance) C4'-P energy: -54.571 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -67.138 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -95.849 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1069.655916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.655916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.351333 (E_RNA) where: Base-Base interactions energy: -747.229 where: short stacking energy: -306.716 Base-Backbone interact. energy: -0.262 local terms energy: -323.860611 where: bonds (distance) C4'-P energy: -63.038 bonds (distance) P-C4' energy: -62.538 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -49.231 tors. eta vs tors. theta energy: -88.782 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1048.877446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.877446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.044246 (E_RNA) where: Base-Base interactions energy: -742.178 where: short stacking energy: -307.138 Base-Backbone interact. energy: 2.533 local terms energy: -310.399004 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -64.171 flat angles C4'-P-C4' energy: -65.280 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -90.468 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1002.293616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.293616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.182113 (E_RNA) where: Base-Base interactions energy: -698.811 where: short stacking energy: -300.000 Base-Backbone interact. energy: -0.430 local terms energy: -303.940431 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -61.302 flat angles C4'-P-C4' energy: -64.404 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -89.479 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -996.686907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.686907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.279970 (E_RNA) where: Base-Base interactions energy: -711.185 where: short stacking energy: -297.281 Base-Backbone interact. energy: -0.493 local terms energy: -285.601971 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -60.250 flat angles P-C4'-P energy: -41.976 tors. eta vs tors. theta energy: -91.255 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -953.434235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.434235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.650923 (E_RNA) where: Base-Base interactions energy: -676.704 where: short stacking energy: -281.354 Base-Backbone interact. energy: 0.218 local terms energy: -278.165565 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -45.965 tors. eta vs tors. theta energy: -85.087 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -903.011983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.011983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.592428 (E_RNA) where: Base-Base interactions energy: -661.565 where: short stacking energy: -271.524 Base-Backbone interact. energy: -2.568 local terms energy: -240.459180 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -71.507 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -868.386428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.386428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.522587 (E_RNA) where: Base-Base interactions energy: -626.688 where: short stacking energy: -262.369 Base-Backbone interact. energy: -1.212 local terms energy: -242.622589 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -71.624 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -815.115907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.115907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.764322 (E_RNA) where: Base-Base interactions energy: -566.883 where: short stacking energy: -227.785 Base-Backbone interact. energy: 2.448 local terms energy: -251.329658 where: bonds (distance) C4'-P energy: -58.144 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -58.241 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -591.413147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.413147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.646528 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -171.757 Base-Backbone interact. energy: 0.503 local terms energy: -190.611302 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 25.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1072.499654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.499654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.852341 (E_RNA) where: Base-Base interactions energy: -753.457 where: short stacking energy: -316.469 Base-Backbone interact. energy: -1.076 local terms energy: -318.319473 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -53.792 flat angles C4'-P-C4' energy: -65.964 flat angles P-C4'-P energy: -47.544 tors. eta vs tors. theta energy: -93.981 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1063.732838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.732838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.952577 (E_RNA) where: Base-Base interactions energy: -760.888 where: short stacking energy: -311.971 Base-Backbone interact. energy: -0.092 local terms energy: -303.972078 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -62.568 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -90.655 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1058.501894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.501894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.430992 (E_RNA) where: Base-Base interactions energy: -746.799 where: short stacking energy: -329.406 Base-Backbone interact. energy: -1.074 local terms energy: -311.557984 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -67.035 flat angles P-C4'-P energy: -50.251 tors. eta vs tors. theta energy: -89.947 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1016.307845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.307845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.793569 (E_RNA) where: Base-Base interactions energy: -726.885 where: short stacking energy: -296.349 Base-Backbone interact. energy: -0.756 local terms energy: -289.152583 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -59.739 flat angles P-C4'-P energy: -43.425 tors. eta vs tors. theta energy: -88.470 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -975.193133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.193133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.407307 (E_RNA) where: Base-Base interactions energy: -696.163 where: short stacking energy: -292.374 Base-Backbone interact. energy: -0.188 local terms energy: -279.056603 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -71.672 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -84.191 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -996.357460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.357460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.514017 (E_RNA) where: Base-Base interactions energy: -712.793 where: short stacking energy: -279.227 Base-Backbone interact. energy: 0.668 local terms energy: -285.389496 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -60.827 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -90.746 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -897.629090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.629090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.398710 (E_RNA) where: Base-Base interactions energy: -651.473 where: short stacking energy: -261.317 Base-Backbone interact. energy: -1.873 local terms energy: -245.053358 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -73.399 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -891.604833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.604833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.481577 (E_RNA) where: Base-Base interactions energy: -642.583 where: short stacking energy: -233.194 Base-Backbone interact. energy: -1.881 local terms energy: -249.017798 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -61.404 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -801.523393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.523393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.768003 (E_RNA) where: Base-Base interactions energy: -563.384 where: short stacking energy: -218.351 Base-Backbone interact. energy: -1.453 local terms energy: -236.931291 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -55.641 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -606.036398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.036398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.256055 (E_RNA) where: Base-Base interactions energy: -399.684 where: short stacking energy: -177.149 Base-Backbone interact. energy: -1.882 local terms energy: -221.689514 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 17.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1076.178944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.178944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.311773 (E_RNA) where: Base-Base interactions energy: -757.582 where: short stacking energy: -324.863 Base-Backbone interact. energy: -0.732 local terms energy: -318.997131 where: bonds (distance) C4'-P energy: -53.130 bonds (distance) P-C4' energy: -56.580 flat angles C4'-P-C4' energy: -64.165 flat angles P-C4'-P energy: -44.869 tors. eta vs tors. theta energy: -100.253 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1059.305374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.305374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.685699 (E_RNA) where: Base-Base interactions energy: -750.225 where: short stacking energy: -307.966 Base-Backbone interact. energy: -1.195 local terms energy: -310.265427 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -65.930 flat angles P-C4'-P energy: -43.911 tors. eta vs tors. theta energy: -94.416 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1042.308612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.308612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.647484 (E_RNA) where: Base-Base interactions energy: -736.136 where: short stacking energy: -322.403 Base-Backbone interact. energy: -0.835 local terms energy: -305.676081 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -61.903 flat angles P-C4'-P energy: -46.134 tors. eta vs tors. theta energy: -96.479 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1012.431216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.431216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.764300 (E_RNA) where: Base-Base interactions energy: -715.077 where: short stacking energy: -305.643 Base-Backbone interact. energy: -0.200 local terms energy: -297.487436 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -94.103 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -997.147438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.147438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.696475 (E_RNA) where: Base-Base interactions energy: -700.311 where: short stacking energy: -276.149 Base-Backbone interact. energy: 0.540 local terms energy: -297.925732 where: bonds (distance) C4'-P energy: -51.978 bonds (distance) P-C4' energy: -59.259 flat angles C4'-P-C4' energy: -62.863 flat angles P-C4'-P energy: -44.237 tors. eta vs tors. theta energy: -79.588 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -985.522923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.522923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.046638 (E_RNA) where: Base-Base interactions energy: -696.706 where: short stacking energy: -291.052 Base-Backbone interact. energy: -1.310 local terms energy: -288.031092 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -58.622 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -93.033 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -923.195132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.195132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.581916 (E_RNA) where: Base-Base interactions energy: -680.440 where: short stacking energy: -263.725 Base-Backbone interact. energy: -0.272 local terms energy: -243.869889 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -75.102 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -909.475235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.475235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.205767 (E_RNA) where: Base-Base interactions energy: -630.521 where: short stacking energy: -260.499 Base-Backbone interact. energy: -2.627 local terms energy: -278.057236 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -62.861 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -72.259 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -801.293790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.293790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.735030 (E_RNA) where: Base-Base interactions energy: -561.407 where: short stacking energy: -230.324 Base-Backbone interact. energy: 0.149 local terms energy: -242.477569 where: bonds (distance) C4'-P energy: -57.022 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -65.310 Dist. restrs. and SS energy: 2.441 (S_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: 289 Temperature: 1.350000 Total energy: -657.103247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.103247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.001272 (E_RNA) where: Base-Base interactions energy: -446.678 where: short stacking energy: -200.215 Base-Backbone interact. energy: -0.325 local terms energy: -219.998342 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 9.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1080.171966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.171966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.794292 (E_RNA) where: Base-Base interactions energy: -767.943 where: short stacking energy: -312.768 Base-Backbone interact. energy: -0.694 local terms energy: -312.157292 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -63.127 flat angles C4'-P-C4' energy: -66.433 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -93.290 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1057.596233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.596233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.266104 (E_RNA) where: Base-Base interactions energy: -740.198 where: short stacking energy: -306.937 Base-Backbone interact. energy: -1.243 local terms energy: -318.824878 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -66.342 flat angles P-C4'-P energy: -48.978 tors. eta vs tors. theta energy: -101.212 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1045.211469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.211469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.716998 (E_RNA) where: Base-Base interactions energy: -718.785 where: short stacking energy: -305.145 Base-Backbone interact. energy: -0.774 local terms energy: -326.158838 where: bonds (distance) C4'-P energy: -62.342 bonds (distance) P-C4' energy: -63.013 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -42.652 tors. eta vs tors. theta energy: -98.197 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1006.318557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.318557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.341456 (E_RNA) where: Base-Base interactions energy: -717.296 where: short stacking energy: -289.703 Base-Backbone interact. energy: 2.474 local terms energy: -292.519442 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -57.306 flat angles C4'-P-C4' energy: -61.844 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -86.217 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -993.335035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.335035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.926696 (E_RNA) where: Base-Base interactions energy: -701.402 where: short stacking energy: -306.583 Base-Backbone interact. energy: -0.854 local terms energy: -291.670791 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -94.866 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -980.938283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.938283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.587488 (E_RNA) where: Base-Base interactions energy: -682.270 where: short stacking energy: -277.997 Base-Backbone interact. energy: -0.858 local terms energy: -298.460222 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -65.196 flat angles C4'-P-C4' energy: -63.747 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -88.665 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -881.040252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.040252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.585337 (E_RNA) where: Base-Base interactions energy: -627.812 where: short stacking energy: -238.359 Base-Backbone interact. energy: 1.550 local terms energy: -256.323026 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -60.866 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -913.859300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.859300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.419681 (E_RNA) where: Base-Base interactions energy: -662.178 where: short stacking energy: -266.963 Base-Backbone interact. energy: 0.097 local terms energy: -252.339366 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -71.597 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -792.692977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.692977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.875527 (E_RNA) where: Base-Base interactions energy: -559.704 where: short stacking energy: -214.745 Base-Backbone interact. energy: 1.139 local terms energy: -234.310124 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -661.950930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.950930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.142691 (E_RNA) where: Base-Base interactions energy: -439.908 where: short stacking energy: -178.663 Base-Backbone interact. energy: -0.671 local terms energy: -238.563982 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -57.626 Dist. restrs. and SS energy: 17.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1076.960562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.960562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.505089 (E_RNA) where: Base-Base interactions energy: -768.651 where: short stacking energy: -311.546 Base-Backbone interact. energy: -2.048 local terms energy: -307.806376 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -63.812 flat angles P-C4'-P energy: -46.133 tors. eta vs tors. theta energy: -91.792 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1056.282480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.282480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.840950 (E_RNA) where: Base-Base interactions energy: -748.726 where: short stacking energy: -307.094 Base-Backbone interact. energy: -0.081 local terms energy: -308.033856 where: bonds (distance) C4'-P energy: -55.093 bonds (distance) P-C4' energy: -59.484 flat angles C4'-P-C4' energy: -59.465 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -93.747 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1050.646157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.646157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.763704 (E_RNA) where: Base-Base interactions energy: -746.014 where: short stacking energy: -322.520 Base-Backbone interact. energy: -0.647 local terms energy: -304.102499 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -69.376 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -93.348 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1016.902964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.902964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.050459 (E_RNA) where: Base-Base interactions energy: -722.847 where: short stacking energy: -292.140 Base-Backbone interact. energy: -1.118 local terms energy: -293.085038 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -56.469 flat angles C4'-P-C4' energy: -61.486 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -86.758 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -989.999690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.999690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.427011 (E_RNA) where: Base-Base interactions energy: -690.846 where: short stacking energy: -281.262 Base-Backbone interact. energy: -1.929 local terms energy: -297.652242 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -67.119 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -86.159 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -901.887946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.887946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.185990 (E_RNA) where: Base-Base interactions energy: -640.346 where: short stacking energy: -249.084 Base-Backbone interact. energy: -2.590 local terms energy: -259.250267 where: bonds (distance) C4'-P energy: -58.952 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -57.038 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -64.625 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -938.387490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.387490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.255323 (E_RNA) where: Base-Base interactions energy: -657.320 where: short stacking energy: -273.575 Base-Backbone interact. energy: -1.980 local terms energy: -279.955837 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -60.561 flat angles P-C4'-P energy: -45.873 tors. eta vs tors. theta energy: -76.502 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -896.075367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.075367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.369535 (E_RNA) where: Base-Base interactions energy: -659.304 where: short stacking energy: -262.656 Base-Backbone interact. energy: 1.162 local terms energy: -239.227114 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -88.459 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -775.617730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.617730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.178002 (E_RNA) where: Base-Base interactions energy: -549.543 where: short stacking energy: -224.412 Base-Backbone interact. energy: -1.204 local terms energy: -225.431629 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -682.524370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.524370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.865283 (E_RNA) where: Base-Base interactions energy: -473.011 where: short stacking energy: -163.288 Base-Backbone interact. energy: -1.073 local terms energy: -217.781032 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 9.341 (S_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: -1077.216528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.216528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.561546 (E_RNA) where: Base-Base interactions energy: -755.270 where: short stacking energy: -305.348 Base-Backbone interact. energy: -0.277 local terms energy: -323.015018 where: bonds (distance) C4'-P energy: -63.766 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -69.408 flat angles P-C4'-P energy: -46.609 tors. eta vs tors. theta energy: -87.254 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1061.219880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.219880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.184055 (E_RNA) where: Base-Base interactions energy: -757.056 where: short stacking energy: -311.767 Base-Backbone interact. energy: -0.968 local terms energy: -305.160044 where: bonds (distance) C4'-P energy: -56.175 bonds (distance) P-C4' energy: -58.619 flat angles C4'-P-C4' energy: -60.870 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -92.316 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1067.781856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.781856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.103079 (E_RNA) where: Base-Base interactions energy: -752.854 where: short stacking energy: -323.463 Base-Backbone interact. energy: -0.770 local terms energy: -314.479078 where: bonds (distance) C4'-P energy: -55.299 bonds (distance) P-C4' energy: -59.425 flat angles C4'-P-C4' energy: -62.252 flat angles P-C4'-P energy: -49.725 tors. eta vs tors. theta energy: -87.778 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1007.296317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.296317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.522207 (E_RNA) where: Base-Base interactions energy: -709.175 where: short stacking energy: -278.918 Base-Backbone interact. energy: -0.267 local terms energy: -298.080614 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -56.462 flat angles C4'-P-C4' energy: -57.679 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -87.659 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1004.312369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.312369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.153038 (E_RNA) where: Base-Base interactions energy: -714.523 where: short stacking energy: -307.347 Base-Backbone interact. energy: -0.338 local terms energy: -290.291982 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -64.669 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -89.537 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -926.857065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.857065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.960432 (E_RNA) where: Base-Base interactions energy: -657.819 where: short stacking energy: -271.008 Base-Backbone interact. energy: -1.759 local terms energy: -268.382303 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -53.044 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -66.811 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -914.464274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.464274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.288998 (E_RNA) where: Base-Base interactions energy: -637.007 where: short stacking energy: -266.020 Base-Backbone interact. energy: -1.144 local terms energy: -278.138416 where: bonds (distance) C4'-P energy: -56.600 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -85.729 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -933.021507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.021507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.297872 (E_RNA) where: Base-Base interactions energy: -685.722 where: short stacking energy: -277.462 Base-Backbone interact. energy: -0.652 local terms energy: -246.924596 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -83.835 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -769.502431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.502431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.096744 (E_RNA) where: Base-Base interactions energy: -560.813 where: short stacking energy: -228.686 Base-Backbone interact. energy: -2.034 local terms energy: -207.250213 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -618.287043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.287043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.077953 (E_RNA) where: Base-Base interactions energy: -429.254 where: short stacking energy: -201.519 Base-Backbone interact. energy: 5.162 local terms energy: -208.985980 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 14.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1081.466519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.466519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.495320 (E_RNA) where: Base-Base interactions energy: -761.380 where: short stacking energy: -321.490 Base-Backbone interact. energy: -0.696 local terms energy: -321.419372 where: bonds (distance) C4'-P energy: -56.865 bonds (distance) P-C4' energy: -60.295 flat angles C4'-P-C4' energy: -64.980 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -95.935 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1084.743109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.743109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.977506 (E_RNA) where: Base-Base interactions energy: -772.269 where: short stacking energy: -331.194 Base-Backbone interact. energy: -0.676 local terms energy: -312.031844 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -62.183 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -97.820 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1020.299004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.299004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.883796 (E_RNA) where: Base-Base interactions energy: -723.104 where: short stacking energy: -302.525 Base-Backbone interact. energy: -0.597 local terms energy: -298.183281 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -59.632 flat angles P-C4'-P energy: -45.366 tors. eta vs tors. theta energy: -90.196 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1034.632716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.632716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.671951 (E_RNA) where: Base-Base interactions energy: -720.975 where: short stacking energy: -306.207 Base-Backbone interact. energy: -0.626 local terms energy: -314.070888 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -69.574 flat angles P-C4'-P energy: -46.684 tors. eta vs tors. theta energy: -93.806 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1009.614183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.614183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.307118 (E_RNA) where: Base-Base interactions energy: -712.637 where: short stacking energy: -278.161 Base-Backbone interact. energy: 0.189 local terms energy: -298.858763 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -57.338 flat angles P-C4'-P energy: -47.726 tors. eta vs tors. theta energy: -87.033 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -959.860548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.860548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.166054 (E_RNA) where: Base-Base interactions energy: -687.427 where: short stacking energy: -286.911 Base-Backbone interact. energy: 4.465 local terms energy: -277.204011 where: bonds (distance) C4'-P energy: -54.344 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -88.077 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -903.443789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.443789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.297544 (E_RNA) where: Base-Base interactions energy: -667.710 where: short stacking energy: -261.593 Base-Backbone interact. energy: 2.122 local terms energy: -239.709150 where: bonds (distance) C4'-P energy: -55.739 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -67.476 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -921.555806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.555806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.292830 (E_RNA) where: Base-Base interactions energy: -652.770 where: short stacking energy: -274.190 Base-Backbone interact. energy: -0.503 local terms energy: -269.019550 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -85.228 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -718.623434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.623434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.903212 (E_RNA) where: Base-Base interactions energy: -528.846 where: short stacking energy: -205.543 Base-Backbone interact. energy: -1.245 local terms energy: -193.811666 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -647.092121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.092121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.208175 (E_RNA) where: Base-Base interactions energy: -451.243 where: short stacking energy: -187.652 Base-Backbone interact. energy: -0.241 local terms energy: -209.723999 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 14.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1092.500281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.500281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.782374 (E_RNA) where: Base-Base interactions energy: -768.167 where: short stacking energy: -309.401 Base-Backbone interact. energy: -1.161 local terms energy: -323.453468 where: bonds (distance) C4'-P energy: -57.042 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -65.818 flat angles P-C4'-P energy: -47.710 tors. eta vs tors. theta energy: -96.188 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1051.884988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.884988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.581178 (E_RNA) where: Base-Base interactions energy: -744.849 where: short stacking energy: -295.730 Base-Backbone interact. energy: 0.004 local terms energy: -307.735290 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -61.648 flat angles P-C4'-P energy: -51.021 tors. eta vs tors. theta energy: -88.980 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1027.831210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.831210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.271532 (E_RNA) where: Base-Base interactions energy: -740.019 where: short stacking energy: -322.658 Base-Backbone interact. energy: -0.382 local terms energy: -287.870060 where: bonds (distance) C4'-P energy: -55.745 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -90.485 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1000.654398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.654398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.410436 (E_RNA) where: Base-Base interactions energy: -729.140 where: short stacking energy: -279.131 Base-Backbone interact. energy: 2.467 local terms energy: -274.737785 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -77.195 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1009.720961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.720961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.472422 (E_RNA) where: Base-Base interactions energy: -705.639 where: short stacking energy: -302.685 Base-Backbone interact. energy: 0.001 local terms energy: -304.834634 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -64.193 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -97.329 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -953.826747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.826747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.850623 (E_RNA) where: Base-Base interactions energy: -682.218 where: short stacking energy: -282.522 Base-Backbone interact. energy: 1.189 local terms energy: -273.821736 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -65.748 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -81.248 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -926.083615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.083615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.373150 (E_RNA) where: Base-Base interactions energy: -648.705 where: short stacking energy: -259.444 Base-Backbone interact. energy: 3.852 local terms energy: -282.520676 where: bonds (distance) C4'-P energy: -54.310 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -59.732 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -76.159 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -914.286833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.286833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.251077 (E_RNA) where: Base-Base interactions energy: -633.424 where: short stacking energy: -248.704 Base-Backbone interact. energy: -0.814 local terms energy: -281.013299 where: bonds (distance) C4'-P energy: -60.925 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -67.494 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -672.223358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.223358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.454588 (E_RNA) where: Base-Base interactions energy: -473.310 where: short stacking energy: -196.844 Base-Backbone interact. energy: -1.789 local terms energy: -208.355225 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 11.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -721.519863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.519863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.774523 (E_RNA) where: Base-Base interactions energy: -497.710 where: short stacking energy: -196.748 Base-Backbone interact. energy: 1.426 local terms energy: -234.490431 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -53.288 Dist. restrs. and SS energy: 9.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1093.476568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.476568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.071440 (E_RNA) where: Base-Base interactions energy: -774.121 where: short stacking energy: -322.241 Base-Backbone interact. energy: -0.740 local terms energy: -319.210472 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -65.935 flat angles P-C4'-P energy: -47.306 tors. eta vs tors. theta energy: -96.228 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1060.175146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.175146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.375390 (E_RNA) where: Base-Base interactions energy: -757.270 where: short stacking energy: -300.623 Base-Backbone interact. energy: -0.235 local terms energy: -302.870186 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -48.971 tors. eta vs tors. theta energy: -86.603 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1037.053596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.053596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.467577 (E_RNA) where: Base-Base interactions energy: -731.318 where: short stacking energy: -308.484 Base-Backbone interact. energy: -0.572 local terms energy: -305.577852 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -68.200 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -94.764 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1046.609309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.609309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.155104 (E_RNA) where: Base-Base interactions energy: -735.510 where: short stacking energy: -307.069 Base-Backbone interact. energy: -0.291 local terms energy: -311.354106 where: bonds (distance) C4'-P energy: -61.183 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -44.829 tors. eta vs tors. theta energy: -93.974 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -992.424989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.424989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.650963 (E_RNA) where: Base-Base interactions energy: -714.999 where: short stacking energy: -300.786 Base-Backbone interact. energy: -1.006 local terms energy: -276.646741 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -56.090 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -81.800 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -957.294073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.294073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.873100 (E_RNA) where: Base-Base interactions energy: -694.641 where: short stacking energy: -282.745 Base-Backbone interact. energy: 0.319 local terms energy: -263.551760 where: bonds (distance) C4'-P energy: -50.951 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -60.017 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -83.542 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -936.205491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.205491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.963040 (E_RNA) where: Base-Base interactions energy: -695.638 where: short stacking energy: -261.273 Base-Backbone interact. energy: 0.248 local terms energy: -242.572921 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -63.805 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -899.122603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.122603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.435613 (E_RNA) where: Base-Base interactions energy: -651.700 where: short stacking energy: -265.987 Base-Backbone interact. energy: -1.184 local terms energy: -247.551175 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -57.396 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -723.975292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.975292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.471581 (E_RNA) where: Base-Base interactions energy: -494.181 where: short stacking energy: -213.116 Base-Backbone interact. energy: 0.916 local terms energy: -233.206293 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -63.829 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -56.336 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -725.244877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.244877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.212118 (E_RNA) where: Base-Base interactions energy: -503.298 where: short stacking energy: -195.707 Base-Backbone interact. energy: -1.077 local terms energy: -226.837854 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1096.926155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.926155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.513870 (E_RNA) where: Base-Base interactions energy: -772.560 where: short stacking energy: -332.605 Base-Backbone interact. energy: 0.104 local terms energy: -325.058321 where: bonds (distance) C4'-P energy: -57.561 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -69.713 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -95.644 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1064.927199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.927199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.724537 (E_RNA) where: Base-Base interactions energy: -758.772 where: short stacking energy: -311.095 Base-Backbone interact. energy: -0.839 local terms energy: -306.112929 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -56.978 flat angles C4'-P-C4' energy: -60.207 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -92.366 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1044.299113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.299113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.707566 (E_RNA) where: Base-Base interactions energy: -738.159 where: short stacking energy: -307.587 Base-Backbone interact. energy: -0.760 local terms energy: -306.788688 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -50.225 tors. eta vs tors. theta energy: -93.273 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1008.188237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.188237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.301060 (E_RNA) where: Base-Base interactions energy: -720.129 where: short stacking energy: -293.073 Base-Backbone interact. energy: -0.549 local terms energy: -287.622381 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -91.435 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1009.818771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.818771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.221458 (E_RNA) where: Base-Base interactions energy: -732.713 where: short stacking energy: -300.949 Base-Backbone interact. energy: -0.498 local terms energy: -277.010771 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -57.245 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -89.283 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -943.442519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.442519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.372068 (E_RNA) where: Base-Base interactions energy: -670.859 where: short stacking energy: -255.863 Base-Backbone interact. energy: 3.198 local terms energy: -276.710891 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -45.775 tors. eta vs tors. theta energy: -74.407 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -918.108140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.108140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.002117 (E_RNA) where: Base-Base interactions energy: -654.081 where: short stacking energy: -267.702 Base-Backbone interact. energy: 0.753 local terms energy: -265.674253 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -47.127 tors. eta vs tors. theta energy: -71.815 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -941.508910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.508910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.045539 (E_RNA) where: Base-Base interactions energy: -679.930 where: short stacking energy: -248.713 Base-Backbone interact. energy: -1.426 local terms energy: -260.689830 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -65.871 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -707.650512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.650512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.945823 (E_RNA) where: Base-Base interactions energy: -504.302 where: short stacking energy: -199.033 Base-Backbone interact. energy: 1.012 local terms energy: -213.655927 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -704.969481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.969481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.120333 (E_RNA) where: Base-Base interactions energy: -467.088 where: short stacking energy: -194.136 Base-Backbone interact. energy: -0.938 local terms energy: -245.094815 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -54.834 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -54.718 Dist. restrs. and SS energy: 8.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1084.589663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.589663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.465451 (E_RNA) where: Base-Base interactions energy: -750.514 where: short stacking energy: -314.342 Base-Backbone interact. energy: -0.655 local terms energy: -334.296577 where: bonds (distance) C4'-P energy: -58.188 bonds (distance) P-C4' energy: -60.883 flat angles C4'-P-C4' energy: -72.059 flat angles P-C4'-P energy: -46.735 tors. eta vs tors. theta energy: -96.432 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1060.518071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.518071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.868928 (E_RNA) where: Base-Base interactions energy: -761.613 where: short stacking energy: -303.335 Base-Backbone interact. energy: -0.536 local terms energy: -298.719975 where: bonds (distance) C4'-P energy: -52.875 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -59.512 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -87.947 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1038.696107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.696107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.583964 (E_RNA) where: Base-Base interactions energy: -720.613 where: short stacking energy: -308.378 Base-Backbone interact. energy: -0.605 local terms energy: -319.366362 where: bonds (distance) C4'-P energy: -59.642 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -66.088 flat angles P-C4'-P energy: -43.977 tors. eta vs tors. theta energy: -95.441 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1043.627520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.627520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.116600 (E_RNA) where: Base-Base interactions energy: -724.766 where: short stacking energy: -302.800 Base-Backbone interact. energy: -0.430 local terms energy: -318.920386 where: bonds (distance) C4'-P energy: -61.250 bonds (distance) P-C4' energy: -62.425 flat angles C4'-P-C4' energy: -64.370 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -91.233 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -981.276170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.276170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.490153 (E_RNA) where: Base-Base interactions energy: -682.734 where: short stacking energy: -293.211 Base-Backbone interact. energy: -0.132 local terms energy: -299.624262 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -67.699 flat angles P-C4'-P energy: -42.280 tors. eta vs tors. theta energy: -89.775 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -953.599526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.599526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.675959 (E_RNA) where: Base-Base interactions energy: -671.338 where: short stacking energy: -264.599 Base-Backbone interact. energy: -0.377 local terms energy: -284.960520 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -65.982 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -83.112 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -907.578479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.578479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.986794 (E_RNA) where: Base-Base interactions energy: -649.761 where: short stacking energy: -269.573 Base-Backbone interact. energy: -0.923 local terms energy: -257.303152 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -74.338 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -925.390781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.390781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.141437 (E_RNA) where: Base-Base interactions energy: -664.647 where: short stacking energy: -262.003 Base-Backbone interact. energy: 1.048 local terms energy: -262.541833 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -46.528 tors. eta vs tors. theta energy: -76.987 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -744.525703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.525703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.547290 (E_RNA) where: Base-Base interactions energy: -514.818 where: short stacking energy: -207.718 Base-Backbone interact. energy: 8.208 local terms energy: -239.936689 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -722.202204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.202204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.111832 (E_RNA) where: Base-Base interactions energy: -494.844 where: short stacking energy: -196.960 Base-Backbone interact. energy: -2.710 local terms energy: -227.557810 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1076.524931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.524931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.305618 (E_RNA) where: Base-Base interactions energy: -761.323 where: short stacking energy: -325.004 Base-Backbone interact. energy: -1.661 local terms energy: -314.320870 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -63.914 flat angles C4'-P-C4' energy: -64.531 flat angles P-C4'-P energy: -46.695 tors. eta vs tors. theta energy: -87.660 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1066.958679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.958679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.204003 (E_RNA) where: Base-Base interactions energy: -747.258 where: short stacking energy: -308.754 Base-Backbone interact. energy: -1.922 local terms energy: -318.024174 where: bonds (distance) C4'-P energy: -60.439 bonds (distance) P-C4' energy: -59.668 flat angles C4'-P-C4' energy: -63.277 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -93.688 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1051.645519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.645519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.284065 (E_RNA) where: Base-Base interactions energy: -730.270 where: short stacking energy: -298.105 Base-Backbone interact. energy: -0.593 local terms energy: -321.421382 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -61.370 flat angles C4'-P-C4' energy: -68.178 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -94.154 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1030.792197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.792197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.137216 (E_RNA) where: Base-Base interactions energy: -725.122 where: short stacking energy: -318.979 Base-Backbone interact. energy: -1.558 local terms energy: -305.456693 where: bonds (distance) C4'-P energy: -57.431 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -60.879 flat angles P-C4'-P energy: -43.467 tors. eta vs tors. theta energy: -95.341 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -991.586969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.586969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.883110 (E_RNA) where: Base-Base interactions energy: -705.087 where: short stacking energy: -290.641 Base-Backbone interact. energy: -0.405 local terms energy: -286.391132 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -59.103 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -92.586 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -935.958160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.958160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.952188 (E_RNA) where: Base-Base interactions energy: -654.932 where: short stacking energy: -279.149 Base-Backbone interact. energy: 1.466 local terms energy: -284.485832 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -60.520 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -83.991 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -914.175142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.175142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.577765 (E_RNA) where: Base-Base interactions energy: -648.352 where: short stacking energy: -263.688 Base-Backbone interact. energy: -1.127 local terms energy: -265.099217 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -61.288 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -76.445 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -872.891229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.891229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.021935 (E_RNA) where: Base-Base interactions energy: -629.339 where: short stacking energy: -252.582 Base-Backbone interact. energy: 0.956 local terms energy: -245.639353 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -63.731 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -714.186869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.186869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.515823 (E_RNA) where: Base-Base interactions energy: -510.025 where: short stacking energy: -190.526 Base-Backbone interact. energy: -1.055 local terms energy: -204.436027 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -650.793114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.793114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.521460 (E_RNA) where: Base-Base interactions energy: -433.093 where: short stacking energy: -178.401 Base-Backbone interact. energy: 1.420 local terms energy: -226.848553 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 7.728 (S_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: 299 Temperature: 0.900000 Total energy: -1072.281866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.281866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.909832 (E_RNA) where: Base-Base interactions energy: -769.011 where: short stacking energy: -326.441 Base-Backbone interact. energy: -0.556 local terms energy: -303.342926 where: bonds (distance) C4'-P energy: -56.856 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -66.450 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -92.315 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1074.932360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.932360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.406090 (E_RNA) where: Base-Base interactions energy: -751.306 where: short stacking energy: -330.761 Base-Backbone interact. energy: -0.291 local terms energy: -324.809533 where: bonds (distance) C4'-P energy: -60.609 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -63.950 flat angles P-C4'-P energy: -48.447 tors. eta vs tors. theta energy: -97.980 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1037.014630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.014630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.039229 (E_RNA) where: Base-Base interactions energy: -744.546 where: short stacking energy: -314.529 Base-Backbone interact. energy: -0.340 local terms energy: -293.153517 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -62.931 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -92.912 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1031.759192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.759192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.097080 (E_RNA) where: Base-Base interactions energy: -741.082 where: short stacking energy: -310.480 Base-Backbone interact. energy: -0.694 local terms energy: -293.320761 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -96.722 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -985.892700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.892700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.570548 (E_RNA) where: Base-Base interactions energy: -700.838 where: short stacking energy: -299.998 Base-Backbone interact. energy: -0.727 local terms energy: -285.005550 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -62.128 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -87.058 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -981.828234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.828234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.259595 (E_RNA) where: Base-Base interactions energy: -694.072 where: short stacking energy: -280.533 Base-Backbone interact. energy: -0.476 local terms energy: -287.711161 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -61.449 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -94.434 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -932.734475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.734475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.558976 (E_RNA) where: Base-Base interactions energy: -670.339 where: short stacking energy: -275.863 Base-Backbone interact. energy: 3.497 local terms energy: -266.717032 where: bonds (distance) C4'-P energy: -54.850 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -61.085 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -80.559 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -836.943326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.943326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.997585 (E_RNA) where: Base-Base interactions energy: -599.488 where: short stacking energy: -227.566 Base-Backbone interact. energy: 2.250 local terms energy: -240.759359 where: bonds (distance) C4'-P energy: -58.994 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -58.476 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -687.507260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.507260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.553885 (E_RNA) where: Base-Base interactions energy: -494.247 where: short stacking energy: -198.817 Base-Backbone interact. energy: 6.430 local terms energy: -201.736355 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -677.940310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.940310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.613125 (E_RNA) where: Base-Base interactions energy: -477.083 where: short stacking energy: -196.030 Base-Backbone interact. energy: -0.810 local terms energy: -205.719527 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1071.878948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.878948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.737476 (E_RNA) where: Base-Base interactions energy: -757.272 where: short stacking energy: -317.126 Base-Backbone interact. energy: -0.490 local terms energy: -315.975641 where: bonds (distance) C4'-P energy: -63.242 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -60.431 flat angles P-C4'-P energy: -47.307 tors. eta vs tors. theta energy: -91.953 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1073.953057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.953057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.346543 (E_RNA) where: Base-Base interactions energy: -756.899 where: short stacking energy: -309.156 Base-Backbone interact. energy: 0.160 local terms energy: -317.607175 where: bonds (distance) C4'-P energy: -57.930 bonds (distance) P-C4' energy: -64.768 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -47.206 tors. eta vs tors. theta energy: -87.380 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1044.781346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.781346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.958184 (E_RNA) where: Base-Base interactions energy: -753.850 where: short stacking energy: -299.585 Base-Backbone interact. energy: -1.330 local terms energy: -289.778219 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -90.642 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1025.553099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.553099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.961158 (E_RNA) where: Base-Base interactions energy: -724.935 where: short stacking energy: -280.805 Base-Backbone interact. energy: 1.696 local terms energy: -302.721926 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -60.398 flat angles C4'-P-C4' energy: -60.447 flat angles P-C4'-P energy: -44.578 tors. eta vs tors. theta energy: -92.917 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -978.866039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.866039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.267514 (E_RNA) where: Base-Base interactions energy: -695.080 where: short stacking energy: -288.835 Base-Backbone interact. energy: -0.866 local terms energy: -283.321212 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -62.722 flat angles P-C4'-P energy: -39.136 tors. eta vs tors. theta energy: -79.891 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -962.977880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.977880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.967127 (E_RNA) where: Base-Base interactions energy: -696.598 where: short stacking energy: -280.192 Base-Backbone interact. energy: -1.378 local terms energy: -265.991220 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -78.989 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -930.779407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.779407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.253903 (E_RNA) where: Base-Base interactions energy: -659.305 where: short stacking energy: -268.610 Base-Backbone interact. energy: 2.029 local terms energy: -273.978417 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -84.664 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -860.850138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.850138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.654032 (E_RNA) where: Base-Base interactions energy: -615.728 where: short stacking energy: -238.429 Base-Backbone interact. energy: -4.415 local terms energy: -241.511055 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -66.958 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -771.112153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.112153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.148158 (E_RNA) where: Base-Base interactions energy: -529.739 where: short stacking energy: -223.504 Base-Backbone interact. energy: -0.506 local terms energy: -251.903346 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -70.839 Dist. restrs. and SS energy: 11.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -651.017995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.017995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.201498 (E_RNA) where: Base-Base interactions energy: -434.989 where: short stacking energy: -191.005 Base-Backbone interact. energy: -1.547 local terms energy: -222.665133 where: bonds (distance) C4'-P energy: -56.485 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 8.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1085.432233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.432233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.037549 (E_RNA) where: Base-Base interactions energy: -758.858 where: short stacking energy: -332.046 Base-Backbone interact. energy: -0.296 local terms energy: -326.883426 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -70.014 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -97.637 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1060.088011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.088011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.215134 (E_RNA) where: Base-Base interactions energy: -751.394 where: short stacking energy: -304.126 Base-Backbone interact. energy: 0.022 local terms energy: -308.843179 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -56.564 flat angles C4'-P-C4' energy: -63.772 flat angles P-C4'-P energy: -47.706 tors. eta vs tors. theta energy: -88.138 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1064.442831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.442831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.783547 (E_RNA) where: Base-Base interactions energy: -743.850 where: short stacking energy: -324.243 Base-Backbone interact. energy: -0.095 local terms energy: -320.838186 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -71.995 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -98.021 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1029.200650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.200650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.224008 (E_RNA) where: Base-Base interactions energy: -712.865 where: short stacking energy: -313.803 Base-Backbone interact. energy: -0.169 local terms energy: -317.189450 where: bonds (distance) C4'-P energy: -53.797 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -68.847 flat angles P-C4'-P energy: -42.862 tors. eta vs tors. theta energy: -98.464 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -983.755249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.755249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.166069 (E_RNA) where: Base-Base interactions energy: -694.256 where: short stacking energy: -280.751 Base-Backbone interact. energy: 0.132 local terms energy: -290.042078 where: bonds (distance) C4'-P energy: -59.862 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -60.341 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -84.931 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -959.635583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.635583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.627520 (E_RNA) where: Base-Base interactions energy: -692.845 where: short stacking energy: -269.232 Base-Backbone interact. energy: -0.614 local terms energy: -267.169173 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -43.535 tors. eta vs tors. theta energy: -83.362 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -932.664289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.664289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.269293 (E_RNA) where: Base-Base interactions energy: -667.009 where: short stacking energy: -265.068 Base-Backbone interact. energy: 2.243 local terms energy: -270.503232 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -72.187 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -855.839600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.839600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.982020 (E_RNA) where: Base-Base interactions energy: -604.592 where: short stacking energy: -241.285 Base-Backbone interact. energy: -0.561 local terms energy: -251.828950 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -75.950 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -764.969008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.969008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.618641 (E_RNA) where: Base-Base interactions energy: -537.590 where: short stacking energy: -205.676 Base-Backbone interact. energy: -0.849 local terms energy: -234.179237 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -55.829 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -600.564848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.564848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.530025 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -185.209 Base-Backbone interact. energy: 2.640 local terms energy: -195.731632 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1076.407099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.407099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.812823 (E_RNA) where: Base-Base interactions energy: -752.410 where: short stacking energy: -325.871 Base-Backbone interact. energy: -0.113 local terms energy: -327.290483 where: bonds (distance) C4'-P energy: -56.544 bonds (distance) P-C4' energy: -55.635 flat angles C4'-P-C4' energy: -63.704 flat angles P-C4'-P energy: -48.941 tors. eta vs tors. theta energy: -102.466 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1069.870877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.870877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.829571 (E_RNA) where: Base-Base interactions energy: -751.809 where: short stacking energy: -315.132 Base-Backbone interact. energy: -1.176 local terms energy: -317.844721 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -66.225 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -94.811 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1028.601499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.601499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.101746 (E_RNA) where: Base-Base interactions energy: -725.725 where: short stacking energy: -313.533 Base-Backbone interact. energy: -1.971 local terms energy: -301.405692 where: bonds (distance) C4'-P energy: -56.594 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -63.158 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -92.437 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1034.845128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.845128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.940478 (E_RNA) where: Base-Base interactions energy: -730.403 where: short stacking energy: -307.969 Base-Backbone interact. energy: -0.991 local terms energy: -304.546128 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -63.381 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -95.583 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -987.813343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.813343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.063531 (E_RNA) where: Base-Base interactions energy: -698.211 where: short stacking energy: -270.999 Base-Backbone interact. energy: -0.448 local terms energy: -290.405029 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -61.053 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -78.915 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -966.425254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.425254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.939627 (E_RNA) where: Base-Base interactions energy: -689.327 where: short stacking energy: -280.964 Base-Backbone interact. energy: -1.775 local terms energy: -275.837596 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -80.834 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -929.282076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.282076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.886384 (E_RNA) where: Base-Base interactions energy: -663.619 where: short stacking energy: -262.541 Base-Backbone interact. energy: 0.325 local terms energy: -266.592327 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -55.701 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -76.928 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -852.693606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.693606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.193503 (E_RNA) where: Base-Base interactions energy: -624.073 where: short stacking energy: -247.473 Base-Backbone interact. energy: 0.327 local terms energy: -229.447072 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -64.475 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -787.288386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.288386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.688677 (E_RNA) where: Base-Base interactions energy: -554.535 where: short stacking energy: -241.355 Base-Backbone interact. energy: 1.974 local terms energy: -238.127704 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -67.442 Dist. restrs. and SS energy: 3.400 (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: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -617.656484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.656484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.529288 (E_RNA) where: Base-Base interactions energy: -395.611 where: short stacking energy: -176.906 Base-Backbone interact. energy: 1.601 local terms energy: -230.519403 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1079.793640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.793640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.675700 (E_RNA) where: Base-Base interactions energy: -745.558 where: short stacking energy: -316.873 Base-Backbone interact. energy: -0.939 local terms energy: -335.178477 where: bonds (distance) C4'-P energy: -66.551 bonds (distance) P-C4' energy: -63.398 flat angles C4'-P-C4' energy: -65.452 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -94.298 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1067.258345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.258345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.530134 (E_RNA) where: Base-Base interactions energy: -739.347 where: short stacking energy: -301.417 Base-Backbone interact. energy: 0.759 local terms energy: -328.941926 where: bonds (distance) C4'-P energy: -65.790 bonds (distance) P-C4' energy: -59.589 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -52.332 tors. eta vs tors. theta energy: -93.747 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1049.865490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.865490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.126611 (E_RNA) where: Base-Base interactions energy: -733.581 where: short stacking energy: -304.101 Base-Backbone interact. energy: 0.681 local terms energy: -317.226991 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -62.979 flat angles C4'-P-C4' energy: -67.954 flat angles P-C4'-P energy: -44.767 tors. eta vs tors. theta energy: -90.313 Dist. restrs. and SS energy: 0.261 (S_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: 303 Temperature: 1.050000 Total energy: -1021.937600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.937600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.987682 (E_RNA) where: Base-Base interactions energy: -735.001 where: short stacking energy: -304.440 Base-Backbone interact. energy: -0.188 local terms energy: -287.798965 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -61.271 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -84.240 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -997.314258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.314258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.983156 (E_RNA) where: Base-Base interactions energy: -716.432 where: short stacking energy: -281.036 Base-Backbone interact. energy: 0.710 local terms energy: -282.261269 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -62.861 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -81.644 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -987.499314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.499314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.452547 (E_RNA) where: Base-Base interactions energy: -715.026 where: short stacking energy: -296.433 Base-Backbone interact. energy: 1.005 local terms energy: -274.431490 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -66.524 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -90.892 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -916.047636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.047636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.786985 (E_RNA) where: Base-Base interactions energy: -658.978 where: short stacking energy: -259.683 Base-Backbone interact. energy: 4.206 local terms energy: -262.014459 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -72.183 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -789.462544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.462544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.592480 (E_RNA) where: Base-Base interactions energy: -544.884 where: short stacking energy: -229.106 Base-Backbone interact. energy: -0.405 local terms energy: -248.303772 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -61.600 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -837.430857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.430857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.142823 (E_RNA) where: Base-Base interactions energy: -605.152 where: short stacking energy: -230.646 Base-Backbone interact. energy: 0.634 local terms energy: -233.624927 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -610.355218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.355218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.729726 (E_RNA) where: Base-Base interactions energy: -406.340 where: short stacking energy: -189.019 Base-Backbone interact. energy: -0.961 local terms energy: -209.428691 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1096.776410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.776410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.776522 (E_RNA) where: Base-Base interactions energy: -779.528 where: short stacking energy: -331.925 Base-Backbone interact. energy: -0.140 local terms energy: -319.108720 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -69.109 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -107.227 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1069.798391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.798391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.047222 (E_RNA) where: Base-Base interactions energy: -747.606 where: short stacking energy: -324.131 Base-Backbone interact. energy: -0.158 local terms energy: -322.283029 where: bonds (distance) C4'-P energy: -66.307 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -61.227 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -101.544 Dist. restrs. and SS energy: 0.249 (S_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: -1033.328484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.328484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.817656 (E_RNA) where: Base-Base interactions energy: -726.123 where: short stacking energy: -311.001 Base-Backbone interact. energy: 1.063 local terms energy: -308.758290 where: bonds (distance) C4'-P energy: -59.026 bonds (distance) P-C4' energy: -57.609 flat angles C4'-P-C4' energy: -66.795 flat angles P-C4'-P energy: -44.021 tors. eta vs tors. theta energy: -81.307 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1018.279157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.279157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.483879 (E_RNA) where: Base-Base interactions energy: -738.780 where: short stacking energy: -313.137 Base-Backbone interact. energy: 0.814 local terms energy: -280.518118 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -58.344 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -87.046 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -982.745193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.745193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.143918 (E_RNA) where: Base-Base interactions energy: -698.658 where: short stacking energy: -278.966 Base-Backbone interact. energy: -0.013 local terms energy: -285.473134 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -87.647 Dist. restrs. and SS energy: 1.399 (S_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: 304 Temperature: 1.150000 Total energy: -974.560698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.560698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.329771 (E_RNA) where: Base-Base interactions energy: -695.414 where: short stacking energy: -289.331 Base-Backbone interact. energy: -1.900 local terms energy: -278.016577 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -83.050 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -943.411133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.411133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.285395 (E_RNA) where: Base-Base interactions energy: -675.321 where: short stacking energy: -256.481 Base-Backbone interact. energy: 1.822 local terms energy: -270.785645 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -54.098 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -77.936 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -773.314527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.314527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.754616 (E_RNA) where: Base-Base interactions energy: -520.819 where: short stacking energy: -203.966 Base-Backbone interact. energy: -0.892 local terms energy: -253.043699 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -56.282 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -825.846077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.846077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.258621 (E_RNA) where: Base-Base interactions energy: -581.988 where: short stacking energy: -256.973 Base-Backbone interact. energy: 4.270 local terms energy: -248.540849 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -68.360 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -590.993138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.993138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.396556 (E_RNA) where: Base-Base interactions energy: -401.354 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.648 local terms energy: -194.394081 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1094.648535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.648535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.850794 (E_RNA) where: Base-Base interactions energy: -765.317 where: short stacking energy: -342.003 Base-Backbone interact. energy: -0.881 local terms energy: -329.652555 where: bonds (distance) C4'-P energy: -51.543 bonds (distance) P-C4' energy: -57.171 flat angles C4'-P-C4' energy: -68.092 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -106.835 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1056.995699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.995699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.552186 (E_RNA) where: Base-Base interactions energy: -743.697 where: short stacking energy: -307.877 Base-Backbone interact. energy: -1.794 local terms energy: -312.061522 where: bonds (distance) C4'-P energy: -53.428 bonds (distance) P-C4' energy: -61.470 flat angles C4'-P-C4' energy: -65.145 flat angles P-C4'-P energy: -39.771 tors. eta vs tors. theta energy: -92.247 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1032.840283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.840283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.286034 (E_RNA) where: Base-Base interactions energy: -730.732 where: short stacking energy: -305.359 Base-Backbone interact. energy: -0.951 local terms energy: -301.602740 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -92.714 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1022.033847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.033847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.192487 (E_RNA) where: Base-Base interactions energy: -725.154 where: short stacking energy: -308.228 Base-Backbone interact. energy: -0.161 local terms energy: -298.876652 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -46.273 tors. eta vs tors. theta energy: -93.448 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -975.184431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.184431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.658039 (E_RNA) where: Base-Base interactions energy: -719.642 where: short stacking energy: -278.754 Base-Backbone interact. energy: -1.297 local terms energy: -254.718973 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -56.557 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -74.623 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -960.908677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.908677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.990556 (E_RNA) where: Base-Base interactions energy: -692.868 where: short stacking energy: -279.479 Base-Backbone interact. energy: 0.091 local terms energy: -268.212918 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -84.422 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -947.616867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.616867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.185094 (E_RNA) where: Base-Base interactions energy: -693.140 where: short stacking energy: -270.445 Base-Backbone interact. energy: -0.232 local terms energy: -254.812348 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -75.051 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -804.632489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.632489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.296475 (E_RNA) where: Base-Base interactions energy: -558.678 where: short stacking energy: -219.472 Base-Backbone interact. energy: -1.302 local terms energy: -245.316812 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -61.940 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -732.173607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.173607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.859666 (E_RNA) where: Base-Base interactions energy: -515.433 where: short stacking energy: -210.736 Base-Backbone interact. energy: 2.489 local terms energy: -222.915421 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -616.665184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.665184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.827051 (E_RNA) where: Base-Base interactions energy: -402.262 where: short stacking energy: -160.520 Base-Backbone interact. energy: 1.525 local terms energy: -220.089574 where: bonds (distance) C4'-P energy: -53.098 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1083.161558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.161558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.496316 (E_RNA) where: Base-Base interactions energy: -766.527 where: short stacking energy: -309.912 Base-Backbone interact. energy: -0.977 local terms energy: -315.992723 where: bonds (distance) C4'-P energy: -54.642 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -64.658 flat angles P-C4'-P energy: -41.344 tors. eta vs tors. theta energy: -98.779 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1057.158892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.158892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.347706 (E_RNA) where: Base-Base interactions energy: -729.539 where: short stacking energy: -315.885 Base-Backbone interact. energy: -0.024 local terms energy: -327.784785 where: bonds (distance) C4'-P energy: -56.879 bonds (distance) P-C4' energy: -57.507 flat angles C4'-P-C4' energy: -68.230 flat angles P-C4'-P energy: -44.948 tors. eta vs tors. theta energy: -100.220 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1056.347524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.347524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.342171 (E_RNA) where: Base-Base interactions energy: -744.064 where: short stacking energy: -310.438 Base-Backbone interact. energy: -0.111 local terms energy: -313.166926 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -58.848 flat angles P-C4'-P energy: -48.546 tors. eta vs tors. theta energy: -99.434 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1025.432335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.432335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.827720 (E_RNA) where: Base-Base interactions energy: -729.168 where: short stacking energy: -299.814 Base-Backbone interact. energy: -0.402 local terms energy: -296.258534 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -62.000 flat angles C4'-P-C4' energy: -59.835 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -91.796 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1015.409839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.409839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.886523 (E_RNA) where: Base-Base interactions energy: -716.111 where: short stacking energy: -283.311 Base-Backbone interact. energy: 0.687 local terms energy: -300.463077 where: bonds (distance) C4'-P energy: -55.762 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -89.963 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -952.211641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.211641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.482029 (E_RNA) where: Base-Base interactions energy: -699.101 where: short stacking energy: -282.159 Base-Backbone interact. energy: 0.834 local terms energy: -255.215245 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -80.537 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -932.095483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.095483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.526305 (E_RNA) where: Base-Base interactions energy: -663.343 where: short stacking energy: -273.977 Base-Backbone interact. energy: 0.415 local terms energy: -270.597899 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -58.237 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -80.855 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -821.947306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.947306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.113513 (E_RNA) where: Base-Base interactions energy: -570.006 where: short stacking energy: -216.772 Base-Backbone interact. energy: -0.508 local terms energy: -251.599842 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -64.151 Dist. restrs. and SS energy: 0.166 (S_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: 306 Temperature: 1.300000 Total energy: -755.886086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.886086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.199459 (E_RNA) where: Base-Base interactions energy: -531.608 where: short stacking energy: -220.186 Base-Backbone interact. energy: 1.731 local terms energy: -233.322588 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -613.030375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.030375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.123097 (E_RNA) where: Base-Base interactions energy: -409.962 where: short stacking energy: -155.598 Base-Backbone interact. energy: 1.073 local terms energy: -210.233617 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -59.215 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1097.048444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.048444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.670451 (E_RNA) where: Base-Base interactions energy: -762.599 where: short stacking energy: -335.075 Base-Backbone interact. energy: -0.251 local terms energy: -335.820804 where: bonds (distance) C4'-P energy: -55.452 bonds (distance) P-C4' energy: -63.144 flat angles C4'-P-C4' energy: -65.965 flat angles P-C4'-P energy: -47.861 tors. eta vs tors. theta energy: -103.399 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1061.856400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.856400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.117260 (E_RNA) where: Base-Base interactions energy: -748.499 where: short stacking energy: -318.715 Base-Backbone interact. energy: -0.160 local terms energy: -313.458771 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -58.611 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -44.365 tors. eta vs tors. theta energy: -98.604 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1035.381046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.381046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.659959 (E_RNA) where: Base-Base interactions energy: -725.207 where: short stacking energy: -296.710 Base-Backbone interact. energy: -0.786 local terms energy: -309.666818 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -63.887 flat angles P-C4'-P energy: -49.917 tors. eta vs tors. theta energy: -90.771 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1029.567692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.567692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.939829 (E_RNA) where: Base-Base interactions energy: -731.311 where: short stacking energy: -296.173 Base-Backbone interact. energy: -1.841 local terms energy: -297.787933 where: bonds (distance) C4'-P energy: -54.864 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -64.364 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -95.109 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -997.323658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.323658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.825722 (E_RNA) where: Base-Base interactions energy: -685.306 where: short stacking energy: -295.646 Base-Backbone interact. energy: -0.620 local terms energy: -311.900407 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -50.600 tors. eta vs tors. theta energy: -92.265 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -977.364235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.364235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.598000 (E_RNA) where: Base-Base interactions energy: -705.428 where: short stacking energy: -300.780 Base-Backbone interact. energy: 0.307 local terms energy: -272.476466 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -91.239 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -924.572756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.572756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.562651 (E_RNA) where: Base-Base interactions energy: -669.795 where: short stacking energy: -261.872 Base-Backbone interact. energy: 1.458 local terms energy: -257.225983 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -72.571 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -843.805010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.805010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.409562 (E_RNA) where: Base-Base interactions energy: -596.757 where: short stacking energy: -233.400 Base-Backbone interact. energy: 0.634 local terms energy: -250.286957 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -64.233 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -778.556200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.556200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.273537 (E_RNA) where: Base-Base interactions energy: -550.849 where: short stacking energy: -229.470 Base-Backbone interact. energy: 0.265 local terms energy: -231.689588 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -60.828 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -61.698 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -639.971180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.971180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.349589 (E_RNA) where: Base-Base interactions energy: -434.407 where: short stacking energy: -175.761 Base-Backbone interact. energy: -2.181 local terms energy: -212.761638 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -59.375 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 9.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1091.066812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.066812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.243788 (E_RNA) where: Base-Base interactions energy: -762.517 where: short stacking energy: -310.822 Base-Backbone interact. energy: -1.753 local terms energy: -326.973362 where: bonds (distance) C4'-P energy: -57.800 bonds (distance) P-C4' energy: -64.543 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -49.730 tors. eta vs tors. theta energy: -96.969 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1061.220633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.220633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.963782 (E_RNA) where: Base-Base interactions energy: -762.442 where: short stacking energy: -320.559 Base-Backbone interact. energy: -0.888 local terms energy: -299.633490 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -95.878 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1032.577088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.577088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.245301 (E_RNA) where: Base-Base interactions energy: -744.027 where: short stacking energy: -306.105 Base-Backbone interact. energy: 0.177 local terms energy: -289.395722 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -64.856 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -83.996 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1038.812047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.812047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.585331 (E_RNA) where: Base-Base interactions energy: -733.684 where: short stacking energy: -306.952 Base-Backbone interact. energy: 0.151 local terms energy: -306.052627 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -62.335 flat angles P-C4'-P energy: -45.408 tors. eta vs tors. theta energy: -93.995 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -989.182311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.182311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.432445 (E_RNA) where: Base-Base interactions energy: -694.191 where: short stacking energy: -293.653 Base-Backbone interact. energy: -0.063 local terms energy: -295.178653 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -61.498 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -91.952 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -958.247730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.247730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.747099 (E_RNA) where: Base-Base interactions energy: -689.852 where: short stacking energy: -279.989 Base-Backbone interact. energy: -0.432 local terms energy: -268.462321 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -58.908 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -80.289 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -919.391784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.391784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.855194 (E_RNA) where: Base-Base interactions energy: -654.299 where: short stacking energy: -272.477 Base-Backbone interact. energy: 3.015 local terms energy: -270.571294 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -62.977 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -73.520 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -818.540406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.540406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.504417 (E_RNA) where: Base-Base interactions energy: -593.294 where: short stacking energy: -235.511 Base-Backbone interact. energy: -1.014 local terms energy: -225.196201 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -757.053201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.053201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.943621 (E_RNA) where: Base-Base interactions energy: -512.561 where: short stacking energy: -215.293 Base-Backbone interact. energy: 1.765 local terms energy: -250.147502 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -60.351 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -623.747582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.747582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.435107 (E_RNA) where: Base-Base interactions energy: -431.424 where: short stacking energy: -181.514 Base-Backbone interact. energy: -2.570 local terms energy: -196.440352 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1078.422723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.422723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.906777 (E_RNA) where: Base-Base interactions energy: -759.093 where: short stacking energy: -322.837 Base-Backbone interact. energy: -0.699 local terms energy: -319.115134 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -70.398 flat angles P-C4'-P energy: -45.763 tors. eta vs tors. theta energy: -99.640 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1068.553137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.553137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.596390 (E_RNA) where: Base-Base interactions energy: -752.867 where: short stacking energy: -323.899 Base-Backbone interact. energy: -0.420 local terms energy: -317.309517 where: bonds (distance) C4'-P energy: -56.254 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -63.675 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -103.232 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1035.478458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.478458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.006337 (E_RNA) where: Base-Base interactions energy: -742.178 where: short stacking energy: -299.669 Base-Backbone interact. energy: -0.499 local terms energy: -293.329042 where: bonds (distance) C4'-P energy: -56.764 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -41.319 tors. eta vs tors. theta energy: -84.143 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1027.205832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.205832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.933396 (E_RNA) where: Base-Base interactions energy: -720.562 where: short stacking energy: -307.044 Base-Backbone interact. energy: -1.500 local terms energy: -305.871962 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -49.173 tors. eta vs tors. theta energy: -93.451 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1015.909878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.909878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.337049 (E_RNA) where: Base-Base interactions energy: -734.079 where: short stacking energy: -317.762 Base-Backbone interact. energy: -0.428 local terms energy: -281.830330 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -96.491 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -944.080338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.080338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.055026 (E_RNA) where: Base-Base interactions energy: -677.672 where: short stacking energy: -271.697 Base-Backbone interact. energy: 6.348 local terms energy: -274.730591 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -57.287 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -78.326 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -950.815861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.815861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.278067 (E_RNA) where: Base-Base interactions energy: -684.935 where: short stacking energy: -275.675 Base-Backbone interact. energy: -0.732 local terms energy: -266.611457 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -82.418 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -808.608455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.608455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.036790 (E_RNA) where: Base-Base interactions energy: -563.891 where: short stacking energy: -225.476 Base-Backbone interact. energy: -0.025 local terms energy: -245.120125 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -61.193 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -724.358052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.358052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.790395 (E_RNA) where: Base-Base interactions energy: -527.193 where: short stacking energy: -222.141 Base-Backbone interact. energy: 3.450 local terms energy: -210.047379 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -57.744 Dist. restrs. and SS energy: 9.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -649.703582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.703582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.282448 (E_RNA) where: Base-Base interactions energy: -440.584 where: short stacking energy: -180.699 Base-Backbone interact. energy: 5.133 local terms energy: -223.830817 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1090.906867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.906867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.576802 (E_RNA) where: Base-Base interactions energy: -760.235 where: short stacking energy: -323.787 Base-Backbone interact. energy: 0.901 local terms energy: -332.242762 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -60.884 flat angles C4'-P-C4' energy: -66.863 flat angles P-C4'-P energy: -43.359 tors. eta vs tors. theta energy: -108.324 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1055.973677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.973677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.880970 (E_RNA) where: Base-Base interactions energy: -744.450 where: short stacking energy: -306.856 Base-Backbone interact. energy: -0.647 local terms energy: -311.783863 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -56.315 flat angles C4'-P-C4' energy: -68.339 flat angles P-C4'-P energy: -42.193 tors. eta vs tors. theta energy: -91.939 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1042.793784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.793784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.089811 (E_RNA) where: Base-Base interactions energy: -753.099 where: short stacking energy: -293.611 Base-Backbone interact. energy: 1.285 local terms energy: -291.276021 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -55.392 flat angles C4'-P-C4' energy: -63.156 flat angles P-C4'-P energy: -41.645 tors. eta vs tors. theta energy: -79.290 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1027.011458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.011458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.347251 (E_RNA) where: Base-Base interactions energy: -713.236 where: short stacking energy: -304.788 Base-Backbone interact. energy: 0.165 local terms energy: -315.276412 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -58.822 flat angles C4'-P-C4' energy: -62.980 flat angles P-C4'-P energy: -44.269 tors. eta vs tors. theta energy: -95.759 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -988.417732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.417732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.542330 (E_RNA) where: Base-Base interactions energy: -716.082 where: short stacking energy: -303.464 Base-Backbone interact. energy: -0.072 local terms energy: -272.388351 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -55.745 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -93.415 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -945.449062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.449062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.202033 (E_RNA) where: Base-Base interactions energy: -681.681 where: short stacking energy: -281.003 Base-Backbone interact. energy: 1.460 local terms energy: -265.980771 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -80.413 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -939.373546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.373546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.280770 (E_RNA) where: Base-Base interactions energy: -662.721 where: short stacking energy: -271.139 Base-Backbone interact. energy: 1.624 local terms energy: -279.183972 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -90.016 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -818.641581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.641581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.443412 (E_RNA) where: Base-Base interactions energy: -569.498 where: short stacking energy: -233.497 Base-Backbone interact. energy: 5.394 local terms energy: -256.339387 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -61.166 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -732.337000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.337000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.556728 (E_RNA) where: Base-Base interactions energy: -511.084 where: short stacking energy: -221.495 Base-Backbone interact. energy: -0.924 local terms energy: -223.547910 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -686.985281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.985281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.462781 (E_RNA) where: Base-Base interactions energy: -485.247 where: short stacking energy: -209.384 Base-Backbone interact. energy: 0.362 local terms energy: -204.577463 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1082.403816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.403816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.455203 (E_RNA) where: Base-Base interactions energy: -762.306 where: short stacking energy: -330.697 Base-Backbone interact. energy: 0.486 local terms energy: -321.635070 where: bonds (distance) C4'-P energy: -59.479 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -62.701 flat angles P-C4'-P energy: -51.000 tors. eta vs tors. theta energy: -101.168 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1073.825413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.825413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.010342 (E_RNA) where: Base-Base interactions energy: -747.221 where: short stacking energy: -315.454 Base-Backbone interact. energy: -0.142 local terms energy: -326.647530 where: bonds (distance) C4'-P energy: -59.523 bonds (distance) P-C4' energy: -58.816 flat angles C4'-P-C4' energy: -62.788 flat angles P-C4'-P energy: -44.949 tors. eta vs tors. theta energy: -100.571 Dist. restrs. and SS energy: 0.185 (S_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: 311 Temperature: 1.000000 Total energy: -1035.325872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.325872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.107876 (E_RNA) where: Base-Base interactions energy: -725.727 where: short stacking energy: -279.914 Base-Backbone interact. energy: -1.601 local terms energy: -308.779708 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -64.901 flat angles C4'-P-C4' energy: -61.650 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -87.304 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1013.036623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.036623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.364512 (E_RNA) where: Base-Base interactions energy: -709.348 where: short stacking energy: -285.410 Base-Backbone interact. energy: -0.502 local terms energy: -303.514529 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -65.872 flat angles P-C4'-P energy: -46.137 tors. eta vs tors. theta energy: -90.908 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1003.005806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.005806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.267129 (E_RNA) where: Base-Base interactions energy: -708.934 where: short stacking energy: -294.023 Base-Backbone interact. energy: -1.204 local terms energy: -293.128567 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -60.614 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -87.837 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -979.717036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.717036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.290721 (E_RNA) where: Base-Base interactions energy: -688.907 where: short stacking energy: -294.108 Base-Backbone interact. energy: -0.385 local terms energy: -290.998652 where: bonds (distance) C4'-P energy: -63.871 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -59.068 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -83.082 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -936.570207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.570207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.503676 (E_RNA) where: Base-Base interactions energy: -676.644 where: short stacking energy: -279.768 Base-Backbone interact. energy: -0.094 local terms energy: -260.766259 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -83.872 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -833.449818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.449818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.816830 (E_RNA) where: Base-Base interactions energy: -579.968 where: short stacking energy: -232.687 Base-Backbone interact. energy: -0.788 local terms energy: -254.061023 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -59.620 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -66.602 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -760.189372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.189372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.299170 (E_RNA) where: Base-Base interactions energy: -540.737 where: short stacking energy: -220.661 Base-Backbone interact. energy: -1.641 local terms energy: -221.921677 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -59.248 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -714.274299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.274299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.090881 (E_RNA) where: Base-Base interactions energy: -513.716 where: short stacking energy: -209.738 Base-Backbone interact. energy: 0.004 local terms energy: -201.379356 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1084.906023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.906023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.053898 (E_RNA) where: Base-Base interactions energy: -765.500 where: short stacking energy: -318.397 Base-Backbone interact. energy: -0.101 local terms energy: -320.453127 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -60.893 flat angles C4'-P-C4' energy: -63.428 flat angles P-C4'-P energy: -49.972 tors. eta vs tors. theta energy: -98.625 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1059.781080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.781080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.264628 (E_RNA) where: Base-Base interactions energy: -750.977 where: short stacking energy: -325.229 Base-Backbone interact. energy: -0.625 local terms energy: -308.662445 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -65.007 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -101.558 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1037.763164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.763164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.100352 (E_RNA) where: Base-Base interactions energy: -721.112 where: short stacking energy: -294.297 Base-Backbone interact. energy: -0.800 local terms energy: -316.187911 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -66.542 flat angles P-C4'-P energy: -49.007 tors. eta vs tors. theta energy: -92.148 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1019.074214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.074214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.828530 (E_RNA) where: Base-Base interactions energy: -712.283 where: short stacking energy: -289.795 Base-Backbone interact. energy: -1.743 local terms energy: -305.803188 where: bonds (distance) C4'-P energy: -60.053 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -62.324 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -90.709 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -977.867262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.867262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.277253 (E_RNA) where: Base-Base interactions energy: -678.842 where: short stacking energy: -282.687 Base-Backbone interact. energy: -0.435 local terms energy: -298.999476 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -63.488 flat angles P-C4'-P energy: -49.159 tors. eta vs tors. theta energy: -85.163 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -978.865092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.865092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.448833 (E_RNA) where: Base-Base interactions energy: -696.870 where: short stacking energy: -305.126 Base-Backbone interact. energy: -0.795 local terms energy: -282.783611 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -45.265 tors. eta vs tors. theta energy: -85.585 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -926.975227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.975227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.542560 (E_RNA) where: Base-Base interactions energy: -655.420 where: short stacking energy: -281.400 Base-Backbone interact. energy: -0.542 local terms energy: -271.580915 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -81.443 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -806.231511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.231511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.671163 (E_RNA) where: Base-Base interactions energy: -568.603 where: short stacking energy: -227.661 Base-Backbone interact. energy: -2.508 local terms energy: -237.559776 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -54.649 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -764.950261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.950261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.509537 (E_RNA) where: Base-Base interactions energy: -553.162 where: short stacking energy: -220.730 Base-Backbone interact. energy: -0.087 local terms energy: -212.260727 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -709.578082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.578082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.753233 (E_RNA) where: Base-Base interactions energy: -507.096 where: short stacking energy: -215.945 Base-Backbone interact. energy: -1.212 local terms energy: -206.445200 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1098.503692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.503692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.840070 (E_RNA) where: Base-Base interactions energy: -784.896 where: short stacking energy: -323.398 Base-Backbone interact. energy: -0.120 local terms energy: -314.823640 where: bonds (distance) C4'-P energy: -53.020 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -65.995 flat angles P-C4'-P energy: -44.951 tors. eta vs tors. theta energy: -99.465 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1072.678486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.678486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.907507 (E_RNA) where: Base-Base interactions energy: -771.817 where: short stacking energy: -329.610 Base-Backbone interact. energy: 1.648 local terms energy: -302.738067 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -71.498 flat angles P-C4'-P energy: -44.037 tors. eta vs tors. theta energy: -92.478 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1023.528480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.528480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.192380 (E_RNA) where: Base-Base interactions energy: -723.449 where: short stacking energy: -289.482 Base-Backbone interact. energy: -1.154 local terms energy: -299.589381 where: bonds (distance) C4'-P energy: -55.193 bonds (distance) P-C4' energy: -54.846 flat angles C4'-P-C4' energy: -60.440 flat angles P-C4'-P energy: -44.222 tors. eta vs tors. theta energy: -84.888 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1004.658557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.658557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.917124 (E_RNA) where: Base-Base interactions energy: -699.789 where: short stacking energy: -290.899 Base-Backbone interact. energy: -1.766 local terms energy: -303.361660 where: bonds (distance) C4'-P energy: -58.997 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -44.512 tors. eta vs tors. theta energy: -92.097 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -990.706526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.706526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.044178 (E_RNA) where: Base-Base interactions energy: -701.686 where: short stacking energy: -285.560 Base-Backbone interact. energy: -1.661 local terms energy: -287.696938 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -59.280 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -91.794 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -968.542384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.542384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.610737 (E_RNA) where: Base-Base interactions energy: -692.729 where: short stacking energy: -280.330 Base-Backbone interact. energy: 0.791 local terms energy: -277.673718 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -56.285 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -85.735 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -932.992250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.992250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.937029 (E_RNA) where: Base-Base interactions energy: -675.393 where: short stacking energy: -275.694 Base-Backbone interact. energy: 0.670 local terms energy: -259.213969 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -80.744 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -789.576223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.576223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.735149 (E_RNA) where: Base-Base interactions energy: -549.105 where: short stacking energy: -215.258 Base-Backbone interact. energy: 5.684 local terms energy: -247.314624 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -57.718 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -62.728 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -722.306116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.306116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.408378 (E_RNA) where: Base-Base interactions energy: -516.874 where: short stacking energy: -208.203 Base-Backbone interact. energy: -0.376 local terms energy: -205.158547 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -707.135803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.135803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.642576 (E_RNA) where: Base-Base interactions energy: -499.734 where: short stacking energy: -212.496 Base-Backbone interact. energy: -0.615 local terms energy: -215.293117 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -54.004 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1092.877730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.877730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.023226 (E_RNA) where: Base-Base interactions energy: -775.816 where: short stacking energy: -337.146 Base-Backbone interact. energy: -0.564 local terms energy: -317.643242 where: bonds (distance) C4'-P energy: -56.472 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -104.313 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1072.450260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.450260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.667531 (E_RNA) where: Base-Base interactions energy: -759.349 where: short stacking energy: -319.202 Base-Backbone interact. energy: -0.074 local terms energy: -313.244578 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -59.425 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -101.611 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1052.402963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.402963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.961489 (E_RNA) where: Base-Base interactions energy: -737.916 where: short stacking energy: -301.324 Base-Backbone interact. energy: -1.801 local terms energy: -313.245000 where: bonds (distance) C4'-P energy: -60.334 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -66.575 flat angles P-C4'-P energy: -45.811 tors. eta vs tors. theta energy: -88.266 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1012.630950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.630950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.004615 (E_RNA) where: Base-Base interactions energy: -740.549 where: short stacking energy: -300.988 Base-Backbone interact. energy: -0.868 local terms energy: -271.587369 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -61.430 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -87.061 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1015.389054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.389054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.616090 (E_RNA) where: Base-Base interactions energy: -719.708 where: short stacking energy: -296.848 Base-Backbone interact. energy: -0.229 local terms energy: -296.679397 where: bonds (distance) C4'-P energy: -58.062 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -96.874 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -978.968618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.968618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.961182 (E_RNA) where: Base-Base interactions energy: -702.880 where: short stacking energy: -293.712 Base-Backbone interact. energy: -1.911 local terms energy: -276.170708 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -95.982 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -918.299415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.299415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.690598 (E_RNA) where: Base-Base interactions energy: -639.689 where: short stacking energy: -264.537 Base-Backbone interact. energy: 2.055 local terms energy: -281.056308 where: bonds (distance) C4'-P energy: -57.229 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -75.521 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -801.967798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.967798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.167160 (E_RNA) where: Base-Base interactions energy: -571.803 where: short stacking energy: -237.492 Base-Backbone interact. energy: 1.130 local terms energy: -231.494710 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -58.342 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -760.367341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.367341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.751641 (E_RNA) where: Base-Base interactions energy: -533.679 where: short stacking energy: -218.752 Base-Backbone interact. energy: -1.183 local terms energy: -225.890063 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -55.540 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -722.299612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.299612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.407595 (E_RNA) where: Base-Base interactions energy: -490.724 where: short stacking energy: -212.279 Base-Backbone interact. energy: -2.120 local terms energy: -232.562850 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -63.008 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1093.060655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.060655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.638694 (E_RNA) where: Base-Base interactions energy: -767.975 where: short stacking energy: -320.724 Base-Backbone interact. energy: -1.064 local terms energy: -324.600375 where: bonds (distance) C4'-P energy: -57.879 bonds (distance) P-C4' energy: -64.118 flat angles C4'-P-C4' energy: -66.313 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -94.373 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1062.256408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.256408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.324386 (E_RNA) where: Base-Base interactions energy: -737.779 where: short stacking energy: -305.902 Base-Backbone interact. energy: -2.355 local terms energy: -322.190912 where: bonds (distance) C4'-P energy: -56.669 bonds (distance) P-C4' energy: -62.934 flat angles C4'-P-C4' energy: -68.809 flat angles P-C4'-P energy: -44.952 tors. eta vs tors. theta energy: -88.827 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1038.384064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.384064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.671574 (E_RNA) where: Base-Base interactions energy: -739.791 where: short stacking energy: -304.051 Base-Backbone interact. energy: -1.773 local terms energy: -297.107288 where: bonds (distance) C4'-P energy: -52.723 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -93.325 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1016.120360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.120360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.150391 (E_RNA) where: Base-Base interactions energy: -722.820 where: short stacking energy: -294.848 Base-Backbone interact. energy: -0.504 local terms energy: -294.826261 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -62.537 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -48.835 tors. eta vs tors. theta energy: -91.702 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1006.240025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.240025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.482439 (E_RNA) where: Base-Base interactions energy: -709.078 where: short stacking energy: -277.980 Base-Backbone interact. energy: -0.403 local terms energy: -297.001666 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -70.259 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -91.683 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -983.188354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.188354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.732185 (E_RNA) where: Base-Base interactions energy: -694.974 where: short stacking energy: -279.163 Base-Backbone interact. energy: -0.272 local terms energy: -288.486415 where: bonds (distance) C4'-P energy: -56.690 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -91.383 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -912.362680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.362680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.189372 (E_RNA) where: Base-Base interactions energy: -657.013 where: short stacking energy: -278.716 Base-Backbone interact. energy: -1.906 local terms energy: -254.269677 where: bonds (distance) C4'-P energy: -54.061 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -82.750 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -783.191572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.191572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.434686 (E_RNA) where: Base-Base interactions energy: -560.421 where: short stacking energy: -233.802 Base-Backbone interact. energy: 0.695 local terms energy: -224.708988 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -54.566 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -800.982011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.982011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.494174 (E_RNA) where: Base-Base interactions energy: -593.239 where: short stacking energy: -223.714 Base-Backbone interact. energy: 3.169 local terms energy: -211.424353 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -60.113 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -712.875934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.875934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.063741 (E_RNA) where: Base-Base interactions energy: -492.834 where: short stacking energy: -205.056 Base-Backbone interact. energy: 2.238 local terms energy: -228.467419 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1086.332689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.332689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.774112 (E_RNA) where: Base-Base interactions energy: -765.916 where: short stacking energy: -308.650 Base-Backbone interact. energy: -2.589 local terms energy: -318.269564 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -63.396 flat angles C4'-P-C4' energy: -65.890 flat angles P-C4'-P energy: -44.363 tors. eta vs tors. theta energy: -92.778 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1073.544785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.544785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.514467 (E_RNA) where: Base-Base interactions energy: -760.274 where: short stacking energy: -322.458 Base-Backbone interact. energy: -2.135 local terms energy: -312.105354 where: bonds (distance) C4'-P energy: -56.570 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -65.541 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -97.995 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1029.319846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.319846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.877244 (E_RNA) where: Base-Base interactions energy: -719.645 where: short stacking energy: -304.933 Base-Backbone interact. energy: -1.019 local terms energy: -309.212303 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -57.857 flat angles C4'-P-C4' energy: -66.639 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -96.160 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1033.435011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.435011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.313769 (E_RNA) where: Base-Base interactions energy: -726.993 where: short stacking energy: -303.501 Base-Backbone interact. energy: -0.373 local terms energy: -306.947594 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -64.774 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -101.378 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1000.129638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.129638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.432694 (E_RNA) where: Base-Base interactions energy: -709.715 where: short stacking energy: -286.759 Base-Backbone interact. energy: -1.284 local terms energy: -289.434428 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -62.514 flat angles P-C4'-P energy: -43.319 tors. eta vs tors. theta energy: -89.617 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -977.936436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.936436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.231153 (E_RNA) where: Base-Base interactions energy: -689.232 where: short stacking energy: -296.031 Base-Backbone interact. energy: -0.106 local terms energy: -289.892673 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -57.691 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -91.673 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -941.951689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.951689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.142466 (E_RNA) where: Base-Base interactions energy: -671.063 where: short stacking energy: -280.543 Base-Backbone interact. energy: 2.869 local terms energy: -274.948632 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -82.046 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -831.792406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.792406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.788824 (E_RNA) where: Base-Base interactions energy: -595.174 where: short stacking energy: -250.010 Base-Backbone interact. energy: -0.072 local terms energy: -237.542498 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -65.738 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -811.446899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.446899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.473500 (E_RNA) where: Base-Base interactions energy: -594.178 where: short stacking energy: -233.903 Base-Backbone interact. energy: 0.176 local terms energy: -218.471148 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -57.416 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -702.559841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.559841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.831043 (E_RNA) where: Base-Base interactions energy: -486.980 where: short stacking energy: -208.841 Base-Backbone interact. energy: -0.174 local terms energy: -221.676862 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1072.518647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.518647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.991967 (E_RNA) where: Base-Base interactions energy: -772.305 where: short stacking energy: -319.667 Base-Backbone interact. energy: -0.650 local terms energy: -300.037355 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -63.678 flat angles P-C4'-P energy: -42.592 tors. eta vs tors. theta energy: -94.405 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1060.955593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.955593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.344142 (E_RNA) where: Base-Base interactions energy: -753.893 where: short stacking energy: -313.109 Base-Backbone interact. energy: -0.989 local terms energy: -306.462656 where: bonds (distance) C4'-P energy: -61.863 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -63.675 flat angles P-C4'-P energy: -48.819 tors. eta vs tors. theta energy: -93.825 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1035.310703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.310703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.529511 (E_RNA) where: Base-Base interactions energy: -731.259 where: short stacking energy: -311.798 Base-Backbone interact. energy: -0.423 local terms energy: -304.848051 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -65.794 flat angles P-C4'-P energy: -47.523 tors. eta vs tors. theta energy: -92.100 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1013.943372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.943372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.263840 (E_RNA) where: Base-Base interactions energy: -715.385 where: short stacking energy: -298.410 Base-Backbone interact. energy: -0.601 local terms energy: -298.277901 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -66.705 flat angles P-C4'-P energy: -47.722 tors. eta vs tors. theta energy: -91.154 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1017.428703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.428703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.653046 (E_RNA) where: Base-Base interactions energy: -714.550 where: short stacking energy: -309.840 Base-Backbone interact. energy: -1.205 local terms energy: -302.897863 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -62.340 flat angles C4'-P-C4' energy: -64.172 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -92.559 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -963.539097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.539097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.425337 (E_RNA) where: Base-Base interactions energy: -684.697 where: short stacking energy: -287.074 Base-Backbone interact. energy: -0.013 local terms energy: -279.715460 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -41.415 tors. eta vs tors. theta energy: -91.829 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -938.961678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.961678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.617897 (E_RNA) where: Base-Base interactions energy: -667.269 where: short stacking energy: -276.450 Base-Backbone interact. energy: -1.210 local terms energy: -271.138984 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -87.223 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -839.189888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.189888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.017549 (E_RNA) where: Base-Base interactions energy: -579.511 where: short stacking energy: -234.622 Base-Backbone interact. energy: 1.255 local terms energy: -261.761728 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -58.030 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -70.210 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -833.300201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.300201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.745501 (E_RNA) where: Base-Base interactions energy: -589.628 where: short stacking energy: -233.824 Base-Backbone interact. energy: 3.613 local terms energy: -247.730997 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -53.688 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -64.267 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -676.789360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.789360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.880494 (E_RNA) where: Base-Base interactions energy: -478.301 where: short stacking energy: -204.281 Base-Backbone interact. energy: -1.035 local terms energy: -206.544194 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 9.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1076.107601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.107601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.729863 (E_RNA) where: Base-Base interactions energy: -757.250 where: short stacking energy: -324.745 Base-Backbone interact. energy: -1.401 local terms energy: -318.078125 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -65.852 flat angles P-C4'-P energy: -49.525 tors. eta vs tors. theta energy: -95.601 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1061.000589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.000589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.215545 (E_RNA) where: Base-Base interactions energy: -739.310 where: short stacking energy: -322.680 Base-Backbone interact. energy: -0.071 local terms energy: -322.834389 where: bonds (distance) C4'-P energy: -60.232 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -65.759 flat angles P-C4'-P energy: -45.258 tors. eta vs tors. theta energy: -102.032 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1035.320057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.320057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.725902 (E_RNA) where: Base-Base interactions energy: -747.430 where: short stacking energy: -318.594 Base-Backbone interact. energy: -0.838 local terms energy: -287.458564 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -56.758 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -99.144 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1011.956878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.956878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.166142 (E_RNA) where: Base-Base interactions energy: -713.765 where: short stacking energy: -283.273 Base-Backbone interact. energy: -0.182 local terms energy: -298.219396 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -59.503 flat angles C4'-P-C4' energy: -64.725 flat angles P-C4'-P energy: -42.915 tors. eta vs tors. theta energy: -85.106 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -989.349042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.349042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.019932 (E_RNA) where: Base-Base interactions energy: -700.720 where: short stacking energy: -292.130 Base-Backbone interact. energy: -0.593 local terms energy: -289.707236 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -92.948 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -980.372916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.372916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.719451 (E_RNA) where: Base-Base interactions energy: -698.608 where: short stacking energy: -294.688 Base-Backbone interact. energy: 1.630 local terms energy: -283.741858 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -63.097 flat angles P-C4'-P energy: -45.896 tors. eta vs tors. theta energy: -87.810 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -916.430266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.430266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.303294 (E_RNA) where: Base-Base interactions energy: -655.099 where: short stacking energy: -265.882 Base-Backbone interact. energy: -1.508 local terms energy: -260.696145 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -77.068 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -839.852907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.852907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.801602 (E_RNA) where: Base-Base interactions energy: -605.943 where: short stacking energy: -251.887 Base-Backbone interact. energy: -0.344 local terms energy: -235.514902 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -72.889 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -813.562683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.562683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.867093 (E_RNA) where: Base-Base interactions energy: -575.675 where: short stacking energy: -218.098 Base-Backbone interact. energy: -1.214 local terms energy: -236.977819 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -58.688 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.304 (S_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: 318 Temperature: 1.350000 Total energy: -715.744466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.744466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.653737 (E_RNA) where: Base-Base interactions energy: -494.149 where: short stacking energy: -183.293 Base-Backbone interact. energy: -1.223 local terms energy: -222.281692 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1097.925123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.925123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.053282 (E_RNA) where: Base-Base interactions energy: -788.782 where: short stacking energy: -327.204 Base-Backbone interact. energy: -0.114 local terms energy: -309.157841 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -59.963 flat angles C4'-P-C4' energy: -64.815 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -91.942 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1056.227169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.227169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.322769 (E_RNA) where: Base-Base interactions energy: -737.921 where: short stacking energy: -309.598 Base-Backbone interact. energy: -1.169 local terms energy: -318.233471 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -59.668 flat angles C4'-P-C4' energy: -60.092 flat angles P-C4'-P energy: -46.243 tors. eta vs tors. theta energy: -99.724 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1049.631245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.631245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.319939 (E_RNA) where: Base-Base interactions energy: -733.758 where: short stacking energy: -313.366 Base-Backbone interact. energy: -0.688 local terms energy: -315.874338 where: bonds (distance) C4'-P energy: -58.635 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -68.863 flat angles P-C4'-P energy: -41.715 tors. eta vs tors. theta energy: -91.805 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1016.101988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.101988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.845665 (E_RNA) where: Base-Base interactions energy: -736.758 where: short stacking energy: -301.228 Base-Backbone interact. energy: 0.995 local terms energy: -282.082536 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -47.569 tors. eta vs tors. theta energy: -88.829 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -994.460953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.460953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.681687 (E_RNA) where: Base-Base interactions energy: -715.135 where: short stacking energy: -283.921 Base-Backbone interact. energy: -0.772 local terms energy: -279.774743 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -87.788 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -955.407840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.407840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.127262 (E_RNA) where: Base-Base interactions energy: -681.063 where: short stacking energy: -286.589 Base-Backbone interact. energy: 0.719 local terms energy: -275.782913 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -81.632 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -964.057142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.057142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.475370 (E_RNA) where: Base-Base interactions energy: -687.605 where: short stacking energy: -286.330 Base-Backbone interact. energy: -0.194 local terms energy: -277.676991 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -94.332 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -891.626357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.626357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.052161 (E_RNA) where: Base-Base interactions energy: -645.563 where: short stacking energy: -245.600 Base-Backbone interact. energy: 1.180 local terms energy: -247.669625 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -61.799 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -783.162254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.162254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.807557 (E_RNA) where: Base-Base interactions energy: -557.760 where: short stacking energy: -227.452 Base-Backbone interact. energy: 5.872 local terms energy: -233.919004 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -61.205 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -726.088558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.088558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.515775 (E_RNA) where: Base-Base interactions energy: -486.074 where: short stacking energy: -202.961 Base-Backbone interact. energy: 0.508 local terms energy: -243.949821 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1096.917085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.917085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.391926 (E_RNA) where: Base-Base interactions energy: -779.137 where: short stacking energy: -330.214 Base-Backbone interact. energy: -0.346 local terms energy: -317.908327 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -55.902 flat angles C4'-P-C4' energy: -65.923 flat angles P-C4'-P energy: -48.624 tors. eta vs tors. theta energy: -94.888 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1065.319582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.319582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.100274 (E_RNA) where: Base-Base interactions energy: -745.737 where: short stacking energy: -307.312 Base-Backbone interact. energy: -0.186 local terms energy: -321.177637 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -68.962 flat angles P-C4'-P energy: -46.755 tors. eta vs tors. theta energy: -95.645 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1038.574308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.574308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.214454 (E_RNA) where: Base-Base interactions energy: -736.653 where: short stacking energy: -314.939 Base-Backbone interact. energy: -1.344 local terms energy: -301.217016 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -57.303 flat angles C4'-P-C4' energy: -59.765 flat angles P-C4'-P energy: -42.172 tors. eta vs tors. theta energy: -91.863 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1025.254123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.254123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.479292 (E_RNA) where: Base-Base interactions energy: -714.431 where: short stacking energy: -287.364 Base-Backbone interact. energy: -1.370 local terms energy: -310.678385 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -67.102 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -91.977 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1000.576382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.576382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.988548 (E_RNA) where: Base-Base interactions energy: -731.362 where: short stacking energy: -283.945 Base-Backbone interact. energy: -0.318 local terms energy: -269.309340 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -58.168 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -85.313 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -926.381640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.381640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.439567 (E_RNA) where: Base-Base interactions energy: -669.036 where: short stacking energy: -263.373 Base-Backbone interact. energy: -0.108 local terms energy: -258.295625 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -71.726 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -966.410185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.410185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.967237 (E_RNA) where: Base-Base interactions energy: -684.280 where: short stacking energy: -281.654 Base-Backbone interact. energy: 1.348 local terms energy: -284.035052 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -57.915 flat angles P-C4'-P energy: -42.452 tors. eta vs tors. theta energy: -86.260 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -875.599653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.599653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.033593 (E_RNA) where: Base-Base interactions energy: -634.173 where: short stacking energy: -248.503 Base-Backbone interact. energy: -0.848 local terms energy: -241.012180 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -66.877 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -808.220848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.220848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.748169 (E_RNA) where: Base-Base interactions energy: -581.271 where: short stacking energy: -232.019 Base-Backbone interact. energy: 0.760 local terms energy: -230.236920 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -56.091 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -706.692199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.692199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.372754 (E_RNA) where: Base-Base interactions energy: -502.704 where: short stacking energy: -201.707 Base-Backbone interact. energy: -0.289 local terms energy: -208.379518 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1070.453294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.453294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.002918 (E_RNA) where: Base-Base interactions energy: -759.098 where: short stacking energy: -304.509 Base-Backbone interact. energy: -0.721 local terms energy: -311.184334 where: bonds (distance) C4'-P energy: -56.396 bonds (distance) P-C4' energy: -58.902 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -40.935 tors. eta vs tors. theta energy: -86.016 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1063.901848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.901848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.478520 (E_RNA) where: Base-Base interactions energy: -745.834 where: short stacking energy: -316.343 Base-Backbone interact. energy: -0.999 local terms energy: -317.645015 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -60.328 flat angles C4'-P-C4' energy: -68.290 flat angles P-C4'-P energy: -45.606 tors. eta vs tors. theta energy: -93.313 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1020.970867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.970867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.229860 (E_RNA) where: Base-Base interactions energy: -715.930 where: short stacking energy: -305.323 Base-Backbone interact. energy: -1.064 local terms energy: -304.235537 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -71.649 flat angles P-C4'-P energy: -43.999 tors. eta vs tors. theta energy: -90.693 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1011.967814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.967814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.802806 (E_RNA) where: Base-Base interactions energy: -707.436 where: short stacking energy: -300.200 Base-Backbone interact. energy: -1.468 local terms energy: -303.899099 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -62.688 flat angles C4'-P-C4' energy: -66.450 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -82.544 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -994.358301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.358301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.127694 (E_RNA) where: Base-Base interactions energy: -703.487 where: short stacking energy: -300.686 Base-Backbone interact. energy: -0.105 local terms energy: -291.536369 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -51.556 tors. eta vs tors. theta energy: -88.206 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -994.901554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.901554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.538487 (E_RNA) where: Base-Base interactions energy: -703.657 where: short stacking energy: -305.828 Base-Backbone interact. energy: 0.954 local terms energy: -292.834885 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -97.446 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -928.217531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.217531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.044773 (E_RNA) where: Base-Base interactions energy: -655.560 where: short stacking energy: -273.800 Base-Backbone interact. energy: -0.478 local terms energy: -273.007087 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -71.204 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -74.335 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -895.732761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.732761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.319125 (E_RNA) where: Base-Base interactions energy: -654.038 where: short stacking energy: -253.006 Base-Backbone interact. energy: -0.429 local terms energy: -241.851541 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -68.987 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -759.790857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.790857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.659309 (E_RNA) where: Base-Base interactions energy: -540.973 where: short stacking energy: -226.335 Base-Backbone interact. energy: 0.568 local terms energy: -220.253598 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -55.521 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -710.303374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.303374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.400364 (E_RNA) where: Base-Base interactions energy: -505.794 where: short stacking energy: -191.976 Base-Backbone interact. energy: -1.546 local terms energy: -207.061102 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1076.106280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.106280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.640897 (E_RNA) where: Base-Base interactions energy: -761.569 where: short stacking energy: -308.909 Base-Backbone interact. energy: -0.059 local terms energy: -315.012626 where: bonds (distance) C4'-P energy: -60.351 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -66.688 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -90.804 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1061.830511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.830511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.267994 (E_RNA) where: Base-Base interactions energy: -762.306 where: short stacking energy: -327.303 Base-Backbone interact. energy: -0.747 local terms energy: -299.214684 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -66.638 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -92.101 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1033.537156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.537156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.249882 (E_RNA) where: Base-Base interactions energy: -724.747 where: short stacking energy: -301.470 Base-Backbone interact. energy: -0.767 local terms energy: -308.735782 where: bonds (distance) C4'-P energy: -58.068 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -64.757 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -91.042 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1012.392845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.392845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.777252 (E_RNA) where: Base-Base interactions energy: -720.765 where: short stacking energy: -294.103 Base-Backbone interact. energy: -2.573 local terms energy: -289.439518 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -63.967 flat angles P-C4'-P energy: -40.127 tors. eta vs tors. theta energy: -84.955 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -991.489017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.489017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.355964 (E_RNA) where: Base-Base interactions energy: -696.900 where: short stacking energy: -295.652 Base-Backbone interact. energy: -1.088 local terms energy: -294.368450 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -59.149 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -91.097 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -965.256447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.256447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.709037 (E_RNA) where: Base-Base interactions energy: -698.786 where: short stacking energy: -282.284 Base-Backbone interact. energy: -0.834 local terms energy: -266.088424 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -64.129 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -81.654 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -905.485981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.485981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.470801 (E_RNA) where: Base-Base interactions energy: -631.049 where: short stacking energy: -259.358 Base-Backbone interact. energy: -1.282 local terms energy: -274.139553 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -60.958 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -74.646 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -938.153142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.153142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.995162 (E_RNA) where: Base-Base interactions energy: -676.144 where: short stacking energy: -266.442 Base-Backbone interact. energy: 1.170 local terms energy: -264.020749 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -42.711 tors. eta vs tors. theta energy: -82.880 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -786.404848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.404848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.175712 (E_RNA) where: Base-Base interactions energy: -535.905 where: short stacking energy: -222.147 Base-Backbone interact. energy: -0.825 local terms energy: -250.445990 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -65.505 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -693.793063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.793063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.281394 (E_RNA) where: Base-Base interactions energy: -491.937 where: short stacking energy: -206.682 Base-Backbone interact. energy: 5.834 local terms energy: -212.178885 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1073.029192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.029192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.631596 (E_RNA) where: Base-Base interactions energy: -758.866 where: short stacking energy: -311.374 Base-Backbone interact. energy: -0.968 local terms energy: -313.797709 where: bonds (distance) C4'-P energy: -55.544 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -48.071 tors. eta vs tors. theta energy: -91.579 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1054.670801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.670801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.375266 (E_RNA) where: Base-Base interactions energy: -739.666 where: short stacking energy: -320.813 Base-Backbone interact. energy: 1.683 local terms energy: -317.393015 where: bonds (distance) C4'-P energy: -57.066 bonds (distance) P-C4' energy: -58.913 flat angles C4'-P-C4' energy: -63.831 flat angles P-C4'-P energy: -46.521 tors. eta vs tors. theta energy: -91.062 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1035.219198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.219198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.897471 (E_RNA) where: Base-Base interactions energy: -728.156 where: short stacking energy: -287.217 Base-Backbone interact. energy: -0.845 local terms energy: -306.896824 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -60.961 flat angles P-C4'-P energy: -49.720 tors. eta vs tors. theta energy: -86.504 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1023.904508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.904508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.138369 (E_RNA) where: Base-Base interactions energy: -725.365 where: short stacking energy: -293.466 Base-Backbone interact. energy: 0.853 local terms energy: -300.627190 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -59.610 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -44.551 tors. eta vs tors. theta energy: -91.813 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -992.485325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.485325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.663982 (E_RNA) where: Base-Base interactions energy: -702.369 where: short stacking energy: -291.850 Base-Backbone interact. energy: -0.754 local terms energy: -290.540518 where: bonds (distance) C4'-P energy: -53.106 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -62.754 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -86.286 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -982.201971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.201971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.751319 (E_RNA) where: Base-Base interactions energy: -703.129 where: short stacking energy: -290.178 Base-Backbone interact. energy: 1.317 local terms energy: -280.938637 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -85.734 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -927.010823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.010823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.825896 (E_RNA) where: Base-Base interactions energy: -653.755 where: short stacking energy: -266.393 Base-Backbone interact. energy: -0.552 local terms energy: -273.518936 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -82.094 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -918.021061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.021061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.550229 (E_RNA) where: Base-Base interactions energy: -633.714 where: short stacking energy: -258.866 Base-Backbone interact. energy: -0.725 local terms energy: -284.111518 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -63.604 flat angles P-C4'-P energy: -41.853 tors. eta vs tors. theta energy: -79.161 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -823.506440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.506440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.071343 (E_RNA) where: Base-Base interactions energy: -604.494 where: short stacking energy: -228.330 Base-Backbone interact. energy: -0.674 local terms energy: -218.903370 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -57.889 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -707.559845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.559845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.010294 (E_RNA) where: Base-Base interactions energy: -482.492 where: short stacking energy: -206.258 Base-Backbone interact. energy: 1.675 local terms energy: -229.192456 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -41.834 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1065.299431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.299431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.443786 (E_RNA) where: Base-Base interactions energy: -763.014 where: short stacking energy: -320.856 Base-Backbone interact. energy: -0.333 local terms energy: -302.096020 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -47.979 tors. eta vs tors. theta energy: -95.376 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1055.237100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.237100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.730076 (E_RNA) where: Base-Base interactions energy: -738.726 where: short stacking energy: -307.544 Base-Backbone interact. energy: 1.713 local terms energy: -318.716375 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -64.861 flat angles C4'-P-C4' energy: -66.727 flat angles P-C4'-P energy: -46.182 tors. eta vs tors. theta energy: -91.999 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1026.601482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.601482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.088686 (E_RNA) where: Base-Base interactions energy: -732.423 where: short stacking energy: -303.257 Base-Backbone interact. energy: -1.199 local terms energy: -293.466002 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -48.001 tors. eta vs tors. theta energy: -88.599 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1024.838331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.838331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.550235 (E_RNA) where: Base-Base interactions energy: -720.121 where: short stacking energy: -301.993 Base-Backbone interact. energy: -0.957 local terms energy: -305.471911 where: bonds (distance) C4'-P energy: -60.889 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -59.425 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -93.030 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -989.977914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.977914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.279865 (E_RNA) where: Base-Base interactions energy: -711.693 where: short stacking energy: -302.506 Base-Backbone interact. energy: -0.941 local terms energy: -277.645537 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -60.700 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -95.650 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -984.978011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.978011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.441410 (E_RNA) where: Base-Base interactions energy: -697.261 where: short stacking energy: -299.676 Base-Backbone interact. energy: -0.862 local terms energy: -287.318222 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -56.494 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -88.255 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -917.571536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.571536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.112135 (E_RNA) where: Base-Base interactions energy: -652.193 where: short stacking energy: -253.491 Base-Backbone interact. energy: -0.908 local terms energy: -265.010982 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -55.644 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -74.002 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -904.349716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.349716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.096430 (E_RNA) where: Base-Base interactions energy: -644.978 where: short stacking energy: -286.078 Base-Backbone interact. energy: -0.694 local terms energy: -261.424660 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -82.100 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -777.438787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.438787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.823739 (E_RNA) where: Base-Base interactions energy: -555.701 where: short stacking energy: -211.386 Base-Backbone interact. energy: -1.034 local terms energy: -221.088969 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -55.120 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -660.012992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.012992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.872699 (E_RNA) where: Base-Base interactions energy: -456.113 where: short stacking energy: -186.551 Base-Backbone interact. energy: -1.144 local terms energy: -204.615336 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1077.811028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.811028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.160518 (E_RNA) where: Base-Base interactions energy: -757.875 where: short stacking energy: -309.170 Base-Backbone interact. energy: -0.707 local terms energy: -319.578171 where: bonds (distance) C4'-P energy: -56.925 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -63.127 flat angles P-C4'-P energy: -48.647 tors. eta vs tors. theta energy: -92.537 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1074.832010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.832010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.981086 (E_RNA) where: Base-Base interactions energy: -766.496 where: short stacking energy: -303.544 Base-Backbone interact. energy: -0.301 local terms energy: -309.184250 where: bonds (distance) C4'-P energy: -55.622 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -66.292 flat angles P-C4'-P energy: -43.043 tors. eta vs tors. theta energy: -92.733 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1044.134859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.134859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.771912 (E_RNA) where: Base-Base interactions energy: -762.898 where: short stacking energy: -307.990 Base-Backbone interact. energy: 0.123 local terms energy: -281.996857 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -66.334 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -89.057 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1005.772413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.772413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.288835 (E_RNA) where: Base-Base interactions energy: -706.236 where: short stacking energy: -292.081 Base-Backbone interact. energy: -0.935 local terms energy: -299.117618 where: bonds (distance) C4'-P energy: -54.971 bonds (distance) P-C4' energy: -53.860 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -93.038 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1003.441270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.441270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.808223 (E_RNA) where: Base-Base interactions energy: -717.050 where: short stacking energy: -294.987 Base-Backbone interact. energy: -0.329 local terms energy: -286.429715 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -90.144 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -984.588638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.588638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.510211 (E_RNA) where: Base-Base interactions energy: -708.004 where: short stacking energy: -296.801 Base-Backbone interact. energy: -1.186 local terms energy: -276.320783 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -56.612 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -93.931 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -932.620924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.620924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.750718 (E_RNA) where: Base-Base interactions energy: -648.872 where: short stacking energy: -278.277 Base-Backbone interact. energy: -1.427 local terms energy: -283.451296 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -59.478 flat angles C4'-P-C4' energy: -60.088 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -79.729 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -909.995139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.995139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.429895 (E_RNA) where: Base-Base interactions energy: -654.777 where: short stacking energy: -263.716 Base-Backbone interact. energy: -1.407 local terms energy: -254.245552 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -74.515 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -789.563467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.563467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.622858 (E_RNA) where: Base-Base interactions energy: -563.492 where: short stacking energy: -213.838 Base-Backbone interact. energy: -0.823 local terms energy: -226.307470 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -58.597 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -640.936083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.936083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.677391 (E_RNA) where: Base-Base interactions energy: -457.258 where: short stacking energy: -184.618 Base-Backbone interact. energy: 0.748 local terms energy: -192.167679 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -63.395 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1103.647396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.647396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.318387 (E_RNA) where: Base-Base interactions energy: -790.902 where: short stacking energy: -327.547 Base-Backbone interact. energy: 0.857 local terms energy: -314.273602 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -56.581 flat angles C4'-P-C4' energy: -62.235 flat angles P-C4'-P energy: -43.858 tors. eta vs tors. theta energy: -99.355 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1079.062001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.062001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.217941 (E_RNA) where: Base-Base interactions energy: -762.378 where: short stacking energy: -332.212 Base-Backbone interact. energy: -0.162 local terms energy: -316.678056 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -56.282 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -44.181 tors. eta vs tors. theta energy: -96.756 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1032.332001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.332001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.693425 (E_RNA) where: Base-Base interactions energy: -743.325 where: short stacking energy: -307.207 Base-Backbone interact. energy: -0.924 local terms energy: -288.444105 where: bonds (distance) C4'-P energy: -56.690 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -58.713 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -80.419 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1012.441235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.441235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.120393 (E_RNA) where: Base-Base interactions energy: -721.407 where: short stacking energy: -290.526 Base-Backbone interact. energy: -1.184 local terms energy: -290.529201 where: bonds (distance) C4'-P energy: -47.519 bonds (distance) P-C4' energy: -61.165 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -88.053 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -995.918570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.918570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.059296 (E_RNA) where: Base-Base interactions energy: -696.621 where: short stacking energy: -288.558 Base-Backbone interact. energy: 1.591 local terms energy: -302.029360 where: bonds (distance) C4'-P energy: -61.279 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -88.558 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -966.727113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.727113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.394271 (E_RNA) where: Base-Base interactions energy: -686.418 where: short stacking energy: -295.763 Base-Backbone interact. energy: -0.526 local terms energy: -280.450637 where: bonds (distance) C4'-P energy: -59.227 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -56.820 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -80.156 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -948.309545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.309545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.111757 (E_RNA) where: Base-Base interactions energy: -673.161 where: short stacking energy: -270.303 Base-Backbone interact. energy: -0.446 local terms energy: -275.505174 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -83.911 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -902.493558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.493558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.453254 (E_RNA) where: Base-Base interactions energy: -658.165 where: short stacking energy: -265.828 Base-Backbone interact. energy: 2.473 local terms energy: -248.760995 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -75.301 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -785.687839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.687839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.111055 (E_RNA) where: Base-Base interactions energy: -556.014 where: short stacking energy: -221.306 Base-Backbone interact. energy: -0.054 local terms energy: -230.042766 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -61.719 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -628.322222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.322222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.955558 (E_RNA) where: Base-Base interactions energy: -443.574 where: short stacking energy: -167.032 Base-Backbone interact. energy: 0.815 local terms energy: -195.196093 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 9.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1080.386958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.386958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.476227 (E_RNA) where: Base-Base interactions energy: -759.663 where: short stacking energy: -335.576 Base-Backbone interact. energy: -0.377 local terms energy: -322.436152 where: bonds (distance) C4'-P energy: -59.637 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -63.517 flat angles P-C4'-P energy: -48.481 tors. eta vs tors. theta energy: -96.747 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1070.576320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.576320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.375399 (E_RNA) where: Base-Base interactions energy: -753.135 where: short stacking energy: -320.119 Base-Backbone interact. energy: -0.587 local terms energy: -317.653674 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -56.576 flat angles C4'-P-C4' energy: -63.576 flat angles P-C4'-P energy: -45.502 tors. eta vs tors. theta energy: -102.518 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1041.281946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.281946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.682140 (E_RNA) where: Base-Base interactions energy: -744.329 where: short stacking energy: -326.514 Base-Backbone interact. energy: -0.996 local terms energy: -296.357824 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -90.195 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1006.733618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.733618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.085662 (E_RNA) where: Base-Base interactions energy: -702.891 where: short stacking energy: -280.960 Base-Backbone interact. energy: -1.337 local terms energy: -302.857509 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -66.239 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -85.280 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -992.578628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.578628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.592810 (E_RNA) where: Base-Base interactions energy: -705.303 where: short stacking energy: -302.748 Base-Backbone interact. energy: -0.341 local terms energy: -287.948158 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -61.193 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -91.890 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -980.684532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.684532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.252948 (E_RNA) where: Base-Base interactions energy: -706.511 where: short stacking energy: -285.686 Base-Backbone interact. energy: -0.266 local terms energy: -274.475921 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -63.351 flat angles P-C4'-P energy: -46.488 tors. eta vs tors. theta energy: -87.103 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -941.410343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.410343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.716123 (E_RNA) where: Base-Base interactions energy: -655.302 where: short stacking energy: -260.924 Base-Backbone interact. energy: -0.980 local terms energy: -285.434104 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -60.824 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -79.837 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -891.561803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.561803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.908944 (E_RNA) where: Base-Base interactions energy: -637.557 where: short stacking energy: -257.489 Base-Backbone interact. energy: 1.565 local terms energy: -257.916968 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -61.688 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -65.176 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -776.890807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.890807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.447790 (E_RNA) where: Base-Base interactions energy: -578.790 where: short stacking energy: -230.458 Base-Backbone interact. energy: 6.560 local terms energy: -205.217826 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -55.936 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -634.527798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.527798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.072586 (E_RNA) where: Base-Base interactions energy: -436.672 where: short stacking energy: -187.349 Base-Backbone interact. energy: -0.023 local terms energy: -204.377083 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1077.454752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.454752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.531015 (E_RNA) where: Base-Base interactions energy: -777.261 where: short stacking energy: -321.069 Base-Backbone interact. energy: -1.136 local terms energy: -299.134317 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -64.801 flat angles P-C4'-P energy: -44.694 tors. eta vs tors. theta energy: -93.183 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1087.217088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.217088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.418175 (E_RNA) where: Base-Base interactions energy: -756.222 where: short stacking energy: -333.547 Base-Backbone interact. energy: -0.700 local terms energy: -332.496321 where: bonds (distance) C4'-P energy: -58.736 bonds (distance) P-C4' energy: -55.529 flat angles C4'-P-C4' energy: -65.503 flat angles P-C4'-P energy: -47.221 tors. eta vs tors. theta energy: -105.507 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1038.923078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.923078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.411253 (E_RNA) where: Base-Base interactions energy: -740.784 where: short stacking energy: -320.525 Base-Backbone interact. energy: -1.240 local terms energy: -297.387073 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -62.205 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -89.403 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -989.396513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.396513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.627656 (E_RNA) where: Base-Base interactions energy: -711.020 where: short stacking energy: -292.590 Base-Backbone interact. energy: 1.011 local terms energy: -279.618499 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -84.865 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1003.223089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.223089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.338217 (E_RNA) where: Base-Base interactions energy: -709.857 where: short stacking energy: -297.073 Base-Backbone interact. energy: -0.374 local terms energy: -293.107980 where: bonds (distance) C4'-P energy: -59.942 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -60.712 flat angles P-C4'-P energy: -45.789 tors. eta vs tors. theta energy: -85.783 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1000.780763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.780763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.651875 (E_RNA) where: Base-Base interactions energy: -710.519 where: short stacking energy: -297.677 Base-Backbone interact. energy: -0.631 local terms energy: -291.501572 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -63.530 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -95.958 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -910.335058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.335058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.861768 (E_RNA) where: Base-Base interactions energy: -650.581 where: short stacking energy: -273.160 Base-Backbone interact. energy: -1.474 local terms energy: -258.806969 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -80.841 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -895.753602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.753602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.553772 (E_RNA) where: Base-Base interactions energy: -643.807 where: short stacking energy: -249.658 Base-Backbone interact. energy: -1.404 local terms energy: -251.343292 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -76.339 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -793.700765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.700765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.053801 (E_RNA) where: Base-Base interactions energy: -556.654 where: short stacking energy: -225.894 Base-Backbone interact. energy: 0.148 local terms energy: -237.548609 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -58.619 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -659.640076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.640076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.521392 (E_RNA) where: Base-Base interactions energy: -444.613 where: short stacking energy: -184.212 Base-Backbone interact. energy: -2.161 local terms energy: -215.747908 where: bonds (distance) C4'-P energy: -50.778 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1075.766525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.766525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.295065 (E_RNA) where: Base-Base interactions energy: -764.192 where: short stacking energy: -313.826 Base-Backbone interact. energy: -1.017 local terms energy: -311.085612 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -60.753 flat angles C4'-P-C4' energy: -63.155 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -94.743 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1072.211901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.211901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.030313 (E_RNA) where: Base-Base interactions energy: -749.058 where: short stacking energy: -321.014 Base-Backbone interact. energy: -0.503 local terms energy: -324.469277 where: bonds (distance) C4'-P energy: -55.741 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -66.855 flat angles P-C4'-P energy: -48.723 tors. eta vs tors. theta energy: -95.459 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1031.884957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.884957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.921650 (E_RNA) where: Base-Base interactions energy: -732.816 where: short stacking energy: -299.679 Base-Backbone interact. energy: 0.792 local terms energy: -299.896731 where: bonds (distance) C4'-P energy: -54.197 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -63.769 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -88.416 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1018.410468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.410468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.156928 (E_RNA) where: Base-Base interactions energy: -716.427 where: short stacking energy: -316.878 Base-Backbone interact. energy: -0.778 local terms energy: -301.952169 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -47.303 tors. eta vs tors. theta energy: -98.108 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -992.393885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.393885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.973954 (E_RNA) where: Base-Base interactions energy: -706.608 where: short stacking energy: -281.984 Base-Backbone interact. energy: -1.306 local terms energy: -285.059686 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -63.027 flat angles P-C4'-P energy: -38.123 tors. eta vs tors. theta energy: -89.137 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -962.702014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.702014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.211624 (E_RNA) where: Base-Base interactions energy: -693.578 where: short stacking energy: -274.601 Base-Backbone interact. energy: -0.603 local terms energy: -270.031121 where: bonds (distance) C4'-P energy: -52.381 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -59.605 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -78.565 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -963.337158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.337158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.557607 (E_RNA) where: Base-Base interactions energy: -699.454 where: short stacking energy: -290.468 Base-Backbone interact. energy: -0.085 local terms energy: -264.019431 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -81.848 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -802.316638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.316638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.223546 (E_RNA) where: Base-Base interactions energy: -587.308 where: short stacking energy: -260.014 Base-Backbone interact. energy: 2.956 local terms energy: -218.871336 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -68.824 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -869.776785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.776785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.049049 (E_RNA) where: Base-Base interactions energy: -616.791 where: short stacking energy: -262.022 Base-Backbone interact. energy: -2.674 local terms energy: -251.584148 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -79.282 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -649.329467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.329467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.696163 (E_RNA) where: Base-Base interactions energy: -466.790 where: short stacking energy: -204.297 Base-Backbone interact. energy: -0.582 local terms energy: -191.324760 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 9.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1086.599496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.599496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.853040 (E_RNA) where: Base-Base interactions energy: -757.756 where: short stacking energy: -321.039 Base-Backbone interact. energy: -0.220 local terms energy: -328.876742 where: bonds (distance) C4'-P energy: -58.713 bonds (distance) P-C4' energy: -60.113 flat angles C4'-P-C4' energy: -70.670 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -96.198 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1073.550405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.550405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.267768 (E_RNA) where: Base-Base interactions energy: -762.472 where: short stacking energy: -334.478 Base-Backbone interact. energy: -0.901 local terms energy: -310.894737 where: bonds (distance) C4'-P energy: -58.027 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -67.679 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -99.278 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1048.218942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.218942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.550935 (E_RNA) where: Base-Base interactions energy: -741.218 where: short stacking energy: -311.622 Base-Backbone interact. energy: -0.774 local terms energy: -306.559501 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -65.399 flat angles P-C4'-P energy: -47.605 tors. eta vs tors. theta energy: -90.696 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1019.890175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.890175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.999523 (E_RNA) where: Base-Base interactions energy: -727.752 where: short stacking energy: -302.226 Base-Backbone interact. energy: -2.313 local terms energy: -289.935131 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -45.751 tors. eta vs tors. theta energy: -89.608 Dist. restrs. and SS energy: 0.109 (S_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: 330 Temperature: 1.100000 Total energy: -997.274978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.274978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.112587 (E_RNA) where: Base-Base interactions energy: -716.511 where: short stacking energy: -289.035 Base-Backbone interact. energy: -0.998 local terms energy: -280.603934 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -89.573 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -963.420308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.420308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.375013 (E_RNA) where: Base-Base interactions energy: -669.184 where: short stacking energy: -285.649 Base-Backbone interact. energy: -0.487 local terms energy: -295.704174 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -64.145 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -90.473 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -970.030828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.030828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.906225 (E_RNA) where: Base-Base interactions energy: -701.010 where: short stacking energy: -280.247 Base-Backbone interact. energy: -1.359 local terms energy: -270.537132 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -87.452 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -790.341242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.341242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.416664 (E_RNA) where: Base-Base interactions energy: -556.989 where: short stacking energy: -224.967 Base-Backbone interact. energy: 2.052 local terms energy: -236.479506 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -54.484 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -831.339964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.339964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.389281 (E_RNA) where: Base-Base interactions energy: -614.037 where: short stacking energy: -242.085 Base-Backbone interact. energy: -0.305 local terms energy: -221.047227 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -61.717 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -642.286877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.286877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.204663 (E_RNA) where: Base-Base interactions energy: -442.319 where: short stacking energy: -180.239 Base-Backbone interact. energy: -1.042 local terms energy: -202.843618 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1059.695448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.695448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.231520 (E_RNA) where: Base-Base interactions energy: -759.253 where: short stacking energy: -320.380 Base-Backbone interact. energy: -0.098 local terms energy: -300.880754 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -64.405 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -91.076 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1063.837599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.837599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.016063 (E_RNA) where: Base-Base interactions energy: -747.827 where: short stacking energy: -303.595 Base-Backbone interact. energy: -0.795 local terms energy: -315.394456 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -65.663 flat angles C4'-P-C4' energy: -62.055 flat angles P-C4'-P energy: -47.150 tors. eta vs tors. theta energy: -86.917 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1060.657775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.657775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.984593 (E_RNA) where: Base-Base interactions energy: -744.743 where: short stacking energy: -299.630 Base-Backbone interact. energy: -1.212 local terms energy: -315.029451 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -63.049 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -93.486 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1029.492991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.492991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.805526 (E_RNA) where: Base-Base interactions energy: -727.851 where: short stacking energy: -296.799 Base-Backbone interact. energy: -0.809 local terms energy: -301.145668 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -57.611 flat angles C4'-P-C4' energy: -61.199 flat angles P-C4'-P energy: -45.725 tors. eta vs tors. theta energy: -91.090 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -998.114446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.114446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.881186 (E_RNA) where: Base-Base interactions energy: -690.282 where: short stacking energy: -288.608 Base-Backbone interact. energy: -0.212 local terms energy: -308.386771 where: bonds (distance) C4'-P energy: -55.831 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -70.280 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -94.456 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -992.891977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.891977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.240561 (E_RNA) where: Base-Base interactions energy: -696.351 where: short stacking energy: -272.931 Base-Backbone interact. energy: 0.061 local terms energy: -296.950577 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -63.987 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -92.847 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -921.699656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.699656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.389536 (E_RNA) where: Base-Base interactions energy: -637.912 where: short stacking energy: -259.161 Base-Backbone interact. energy: -0.215 local terms energy: -284.262812 where: bonds (distance) C4'-P energy: -60.871 bonds (distance) P-C4' energy: -55.584 flat angles C4'-P-C4' energy: -62.869 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -71.253 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -819.893575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.893575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.455169 (E_RNA) where: Base-Base interactions energy: -576.675 where: short stacking energy: -241.120 Base-Backbone interact. energy: -1.809 local terms energy: -242.970592 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -64.973 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -769.322607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.322607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.016191 (E_RNA) where: Base-Base interactions energy: -543.387 where: short stacking energy: -224.910 Base-Backbone interact. energy: -0.133 local terms energy: -227.495683 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -56.991 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -648.420778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.420778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.690447 (E_RNA) where: Base-Base interactions energy: -453.681 where: short stacking energy: -192.380 Base-Backbone interact. energy: -0.837 local terms energy: -198.171737 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1078.979576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.979576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.225287 (E_RNA) where: Base-Base interactions energy: -754.950 where: short stacking energy: -323.642 Base-Backbone interact. energy: -0.585 local terms energy: -323.690295 where: bonds (distance) C4'-P energy: -62.934 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -67.686 flat angles P-C4'-P energy: -49.659 tors. eta vs tors. theta energy: -95.166 Dist. restrs. and SS energy: 0.246 (S_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: 332 Temperature: 0.950000 Total energy: -1057.080605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.080605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.924409 (E_RNA) where: Base-Base interactions energy: -737.145 where: short stacking energy: -317.030 Base-Backbone interact. energy: -0.633 local terms energy: -320.146057 where: bonds (distance) C4'-P energy: -58.863 bonds (distance) P-C4' energy: -59.822 flat angles C4'-P-C4' energy: -63.118 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -96.201 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1055.245511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.245511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.032530 (E_RNA) where: Base-Base interactions energy: -754.271 where: short stacking energy: -306.608 Base-Backbone interact. energy: -0.591 local terms energy: -301.170526 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -47.766 tors. eta vs tors. theta energy: -90.345 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1002.736297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.736297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.492933 (E_RNA) where: Base-Base interactions energy: -727.602 where: short stacking energy: -284.953 Base-Backbone interact. energy: -1.268 local terms energy: -274.622668 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -58.787 flat angles P-C4'-P energy: -39.771 tors. eta vs tors. theta energy: -81.729 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1031.489595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.489595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.377631 (E_RNA) where: Base-Base interactions energy: -739.067 where: short stacking energy: -316.051 Base-Backbone interact. energy: 0.494 local terms energy: -293.804184 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -69.196 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -98.660 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -966.472855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.472855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.742995 (E_RNA) where: Base-Base interactions energy: -686.844 where: short stacking energy: -286.955 Base-Backbone interact. energy: 0.275 local terms energy: -280.173710 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -83.826 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -938.642106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.642106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.914530 (E_RNA) where: Base-Base interactions energy: -685.774 where: short stacking energy: -274.085 Base-Backbone interact. energy: -0.697 local terms energy: -252.443361 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -85.645 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -783.534047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.534047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.194903 (E_RNA) where: Base-Base interactions energy: -564.907 where: short stacking energy: -237.950 Base-Backbone interact. energy: -0.906 local terms energy: -219.382323 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -762.718889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.718889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.555728 (E_RNA) where: Base-Base interactions energy: -534.431 where: short stacking energy: -211.009 Base-Backbone interact. energy: 0.509 local terms energy: -229.633873 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -54.110 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -685.223956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.223956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.135048 (E_RNA) where: Base-Base interactions energy: -489.627 where: short stacking energy: -182.539 Base-Backbone interact. energy: 2.802 local terms energy: -205.310222 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1074.472693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.472693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.729310 (E_RNA) where: Base-Base interactions energy: -769.224 where: short stacking energy: -324.981 Base-Backbone interact. energy: -1.706 local terms energy: -303.799799 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -58.239 flat angles C4'-P-C4' energy: -66.405 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -89.074 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1076.654114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.654114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.011980 (E_RNA) where: Base-Base interactions energy: -750.443 where: short stacking energy: -318.247 Base-Backbone interact. energy: -0.841 local terms energy: -325.727280 where: bonds (distance) C4'-P energy: -62.376 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -71.016 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -99.194 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1054.261727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.261727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.696562 (E_RNA) where: Base-Base interactions energy: -745.674 where: short stacking energy: -311.307 Base-Backbone interact. energy: 0.724 local terms energy: -309.746919 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -60.622 flat angles C4'-P-C4' energy: -56.681 flat angles P-C4'-P energy: -49.910 tors. eta vs tors. theta energy: -91.720 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1026.260014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.260014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.207922 (E_RNA) where: Base-Base interactions energy: -715.375 where: short stacking energy: -295.191 Base-Backbone interact. energy: -0.469 local terms energy: -311.364224 where: bonds (distance) C4'-P energy: -54.448 bonds (distance) P-C4' energy: -59.477 flat angles C4'-P-C4' energy: -58.546 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -95.984 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -989.951635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.951635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.391316 (E_RNA) where: Base-Base interactions energy: -704.589 where: short stacking energy: -289.389 Base-Backbone interact. energy: -0.639 local terms energy: -286.163281 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -63.397 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -89.478 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -955.099574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.099574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.422917 (E_RNA) where: Base-Base interactions energy: -674.390 where: short stacking energy: -270.068 Base-Backbone interact. energy: -0.112 local terms energy: -280.920670 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -88.394 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -897.763428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.763428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.534425 (E_RNA) where: Base-Base interactions energy: -627.416 where: short stacking energy: -264.498 Base-Backbone interact. energy: 3.589 local terms energy: -274.707813 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -46.084 tors. eta vs tors. theta energy: -78.609 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -793.947229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.947229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.442779 (E_RNA) where: Base-Base interactions energy: -553.542 where: short stacking energy: -227.274 Base-Backbone interact. energy: 1.187 local terms energy: -242.087717 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -55.980 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -808.263625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.263625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.954498 (E_RNA) where: Base-Base interactions energy: -556.544 where: short stacking energy: -231.036 Base-Backbone interact. energy: 5.331 local terms energy: -257.742032 where: bonds (distance) C4'-P energy: -57.142 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -61.493 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -695.192155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.192155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.410346 (E_RNA) where: Base-Base interactions energy: -477.943 where: short stacking energy: -205.183 Base-Backbone interact. energy: 1.178 local terms energy: -221.645435 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -53.310 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1104.300741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.300741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.720454 (E_RNA) where: Base-Base interactions energy: -777.649 where: short stacking energy: -320.913 Base-Backbone interact. energy: -0.424 local terms energy: -328.646941 where: bonds (distance) C4'-P energy: -58.822 bonds (distance) P-C4' energy: -60.749 flat angles C4'-P-C4' energy: -67.261 flat angles P-C4'-P energy: -47.040 tors. eta vs tors. theta energy: -94.774 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1048.330467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.330467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.683016 (E_RNA) where: Base-Base interactions energy: -744.647 where: short stacking energy: -302.851 Base-Backbone interact. energy: -0.957 local terms energy: -303.079077 where: bonds (distance) C4'-P energy: -56.700 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -62.710 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -88.451 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1050.266757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.266757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.738663 (E_RNA) where: Base-Base interactions energy: -733.289 where: short stacking energy: -316.229 Base-Backbone interact. energy: -1.245 local terms energy: -316.204725 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -58.137 flat angles C4'-P-C4' energy: -67.786 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -92.113 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1021.148435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.148435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.921557 (E_RNA) where: Base-Base interactions energy: -727.972 where: short stacking energy: -305.725 Base-Backbone interact. energy: -1.316 local terms energy: -292.634217 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -59.355 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -87.866 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1026.596910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.596910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.962398 (E_RNA) where: Base-Base interactions energy: -706.600 where: short stacking energy: -289.262 Base-Backbone interact. energy: -0.110 local terms energy: -322.252874 where: bonds (distance) C4'-P energy: -57.140 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -67.450 flat angles P-C4'-P energy: -51.555 tors. eta vs tors. theta energy: -91.647 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -970.426506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.426506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.988802 (E_RNA) where: Base-Base interactions energy: -677.469 where: short stacking energy: -284.192 Base-Backbone interact. energy: -0.837 local terms energy: -292.683451 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -65.067 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -83.269 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -877.609336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.609336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.874062 (E_RNA) where: Base-Base interactions energy: -631.040 where: short stacking energy: -268.576 Base-Backbone interact. energy: -0.401 local terms energy: -246.433080 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -73.873 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -818.342717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.342717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.893636 (E_RNA) where: Base-Base interactions energy: -580.428 where: short stacking energy: -239.803 Base-Backbone interact. energy: 2.147 local terms energy: -240.612432 where: bonds (distance) C4'-P energy: -55.079 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -60.329 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -798.783161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.783161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.430309 (E_RNA) where: Base-Base interactions energy: -559.197 where: short stacking energy: -239.891 Base-Backbone interact. energy: 0.502 local terms energy: -240.735705 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -66.057 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -682.434750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.434750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.545532 (E_RNA) where: Base-Base interactions energy: -495.217 where: short stacking energy: -196.235 Base-Backbone interact. energy: -0.371 local terms energy: -190.957988 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1086.540455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.540455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.838256 (E_RNA) where: Base-Base interactions energy: -766.683 where: short stacking energy: -315.293 Base-Backbone interact. energy: -0.220 local terms energy: -320.935190 where: bonds (distance) C4'-P energy: -58.433 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -65.643 flat angles P-C4'-P energy: -44.773 tors. eta vs tors. theta energy: -98.699 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1051.637131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.637131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.338994 (E_RNA) where: Base-Base interactions energy: -759.463 where: short stacking energy: -307.238 Base-Backbone interact. energy: 0.522 local terms energy: -293.397997 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -64.423 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -89.859 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1034.451767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.451767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.702098 (E_RNA) where: Base-Base interactions energy: -730.022 where: short stacking energy: -301.201 Base-Backbone interact. energy: -0.587 local terms energy: -304.093135 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -49.397 tors. eta vs tors. theta energy: -93.768 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1021.978998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.978998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.912661 (E_RNA) where: Base-Base interactions energy: -743.937 where: short stacking energy: -304.877 Base-Backbone interact. energy: -0.392 local terms energy: -278.583305 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -59.780 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -86.010 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -967.913783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.913783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.189945 (E_RNA) where: Base-Base interactions energy: -694.307 where: short stacking energy: -297.060 Base-Backbone interact. energy: -1.124 local terms energy: -272.758561 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -59.176 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -82.882 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -952.162023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.162023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.323919 (E_RNA) where: Base-Base interactions energy: -681.849 where: short stacking energy: -276.517 Base-Backbone interact. energy: -0.673 local terms energy: -269.801665 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -82.143 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -839.605530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.605530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.399231 (E_RNA) where: Base-Base interactions energy: -590.714 where: short stacking energy: -242.944 Base-Backbone interact. energy: -0.657 local terms energy: -249.028240 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -67.573 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -842.647120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.647120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.464631 (E_RNA) where: Base-Base interactions energy: -589.018 where: short stacking energy: -231.259 Base-Backbone interact. energy: -2.095 local terms energy: -252.351572 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -63.712 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -801.003512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.003512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.322424 (E_RNA) where: Base-Base interactions energy: -571.847 where: short stacking energy: -227.471 Base-Backbone interact. energy: 4.765 local terms energy: -235.240157 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -60.109 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -654.674096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.674096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.960133 (E_RNA) where: Base-Base interactions energy: -457.738 where: short stacking energy: -187.084 Base-Backbone interact. energy: -0.016 local terms energy: -202.206338 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1091.364540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.364540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.942138 (E_RNA) where: Base-Base interactions energy: -766.156 where: short stacking energy: -334.046 Base-Backbone interact. energy: -0.115 local terms energy: -326.670617 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -64.715 flat angles C4'-P-C4' energy: -68.614 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -98.256 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1040.719344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.719344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.025725 (E_RNA) where: Base-Base interactions energy: -768.843 where: short stacking energy: -301.432 Base-Backbone interact. energy: -0.222 local terms energy: -271.960951 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -78.746 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1035.678690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.678690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.905126 (E_RNA) where: Base-Base interactions energy: -749.270 where: short stacking energy: -296.725 Base-Backbone interact. energy: -0.702 local terms energy: -286.932961 where: bonds (distance) C4'-P energy: -57.813 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -85.711 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1036.917226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.917226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.833243 (E_RNA) where: Base-Base interactions energy: -719.257 where: short stacking energy: -308.163 Base-Backbone interact. energy: -0.539 local terms energy: -318.036869 where: bonds (distance) C4'-P energy: -56.627 bonds (distance) P-C4' energy: -58.381 flat angles C4'-P-C4' energy: -56.408 flat angles P-C4'-P energy: -49.043 tors. eta vs tors. theta energy: -97.578 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1001.772541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.772541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.408390 (E_RNA) where: Base-Base interactions energy: -715.300 where: short stacking energy: -282.355 Base-Backbone interact. energy: -0.700 local terms energy: -287.408667 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -63.085 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -83.677 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -952.593074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.593074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.161357 (E_RNA) where: Base-Base interactions energy: -666.921 where: short stacking energy: -284.248 Base-Backbone interact. energy: -0.161 local terms energy: -286.079218 where: bonds (distance) C4'-P energy: -55.048 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -80.968 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -850.062176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.062176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.503454 (E_RNA) where: Base-Base interactions energy: -604.281 where: short stacking energy: -230.049 Base-Backbone interact. energy: 5.078 local terms energy: -251.299626 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -64.397 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -810.091014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.091014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.746365 (E_RNA) where: Base-Base interactions energy: -567.956 where: short stacking energy: -220.530 Base-Backbone interact. energy: -1.347 local terms energy: -241.443333 where: bonds (distance) C4'-P energy: -52.398 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -63.751 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -786.459635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.459635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.391364 (E_RNA) where: Base-Base interactions energy: -558.536 where: short stacking energy: -224.158 Base-Backbone interact. energy: 0.324 local terms energy: -229.179241 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -57.179 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -653.367097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.367097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.788584 (E_RNA) where: Base-Base interactions energy: -440.278 where: short stacking energy: -177.421 Base-Backbone interact. energy: 2.601 local terms energy: -221.111377 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1088.753257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.753257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.215528 (E_RNA) where: Base-Base interactions energy: -768.816 where: short stacking energy: -326.905 Base-Backbone interact. energy: -0.268 local terms energy: -321.131514 where: bonds (distance) C4'-P energy: -54.840 bonds (distance) P-C4' energy: -57.730 flat angles C4'-P-C4' energy: -64.126 flat angles P-C4'-P energy: -43.286 tors. eta vs tors. theta energy: -101.150 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1055.057852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.057852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.347756 (E_RNA) where: Base-Base interactions energy: -757.872 where: short stacking energy: -302.204 Base-Backbone interact. energy: -1.801 local terms energy: -295.674733 where: bonds (distance) C4'-P energy: -54.732 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -64.532 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -86.160 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1028.721719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.721719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.579460 (E_RNA) where: Base-Base interactions energy: -738.216 where: short stacking energy: -281.606 Base-Backbone interact. energy: -0.868 local terms energy: -290.495286 where: bonds (distance) C4'-P energy: -52.005 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -58.688 flat angles P-C4'-P energy: -44.007 tors. eta vs tors. theta energy: -79.640 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1029.381496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.381496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.985214 (E_RNA) where: Base-Base interactions energy: -729.536 where: short stacking energy: -306.105 Base-Backbone interact. energy: -0.917 local terms energy: -299.532220 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -39.049 tors. eta vs tors. theta energy: -93.506 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -995.708612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.708612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.768337 (E_RNA) where: Base-Base interactions energy: -722.774 where: short stacking energy: -311.235 Base-Backbone interact. energy: 0.023 local terms energy: -275.017839 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -95.016 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -953.185314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.185314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.268374 (E_RNA) where: Base-Base interactions energy: -681.993 where: short stacking energy: -291.947 Base-Backbone interact. energy: -0.478 local terms energy: -270.797353 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -60.369 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -86.839 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -826.288489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.288489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.205978 (E_RNA) where: Base-Base interactions energy: -577.302 where: short stacking energy: -231.992 Base-Backbone interact. energy: -2.337 local terms energy: -248.566430 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -56.907 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -882.330244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.330244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.812965 (E_RNA) where: Base-Base interactions energy: -641.781 where: short stacking energy: -274.079 Base-Backbone interact. energy: -0.541 local terms energy: -240.490958 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -78.656 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -822.285395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.285395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.048854 (E_RNA) where: Base-Base interactions energy: -594.961 where: short stacking energy: -229.196 Base-Backbone interact. energy: 1.440 local terms energy: -229.528497 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -57.137 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -653.579574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.579574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.136041 (E_RNA) where: Base-Base interactions energy: -467.755 where: short stacking energy: -181.498 Base-Backbone interact. energy: 0.036 local terms energy: -191.417252 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1071.887010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.887010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.740510 (E_RNA) where: Base-Base interactions energy: -754.241 where: short stacking energy: -308.593 Base-Backbone interact. energy: -0.455 local terms energy: -318.044145 where: bonds (distance) C4'-P energy: -58.664 bonds (distance) P-C4' energy: -59.224 flat angles C4'-P-C4' energy: -59.662 flat angles P-C4'-P energy: -50.807 tors. eta vs tors. theta energy: -89.687 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1057.839067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.839067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.121900 (E_RNA) where: Base-Base interactions energy: -776.958 where: short stacking energy: -323.494 Base-Backbone interact. energy: -0.746 local terms energy: -280.417640 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -93.039 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1038.703201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.703201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.709935 (E_RNA) where: Base-Base interactions energy: -745.952 where: short stacking energy: -280.846 Base-Backbone interact. energy: -1.631 local terms energy: -292.127190 where: bonds (distance) C4'-P energy: -52.479 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -66.873 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -88.080 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1007.207436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.207436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.553684 (E_RNA) where: Base-Base interactions energy: -701.930 where: short stacking energy: -292.511 Base-Backbone interact. energy: 0.103 local terms energy: -305.726683 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -66.514 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -90.215 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -998.992119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.992119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.207624 (E_RNA) where: Base-Base interactions energy: -705.931 where: short stacking energy: -280.628 Base-Backbone interact. energy: -1.279 local terms energy: -293.997633 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -65.128 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -87.033 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -950.976373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.976373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.191408 (E_RNA) where: Base-Base interactions energy: -666.765 where: short stacking energy: -300.676 Base-Backbone interact. energy: -0.800 local terms energy: -283.625987 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -88.039 Dist. restrs. and SS energy: 0.215 (S_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: 338 Temperature: 1.200000 Total energy: -866.548399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.548399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.789773 (E_RNA) where: Base-Base interactions energy: -605.586 where: short stacking energy: -234.460 Base-Backbone interact. energy: -2.550 local terms energy: -260.654057 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -63.823 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -63.647 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -878.519538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.519538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.455529 (E_RNA) where: Base-Base interactions energy: -614.830 where: short stacking energy: -257.157 Base-Backbone interact. energy: -0.949 local terms energy: -264.676735 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -82.391 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -802.913405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.913405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.742848 (E_RNA) where: Base-Base interactions energy: -580.748 where: short stacking energy: -221.838 Base-Backbone interact. energy: -0.669 local terms energy: -222.325999 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -57.379 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -647.823215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.823215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.532657 (E_RNA) where: Base-Base interactions energy: -461.671 where: short stacking energy: -188.437 Base-Backbone interact. energy: 4.002 local terms energy: -198.863320 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1091.700054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.700054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.201597 (E_RNA) where: Base-Base interactions energy: -761.913 where: short stacking energy: -318.252 Base-Backbone interact. energy: -0.862 local terms energy: -329.426045 where: bonds (distance) C4'-P energy: -56.772 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -65.555 flat angles P-C4'-P energy: -56.432 tors. eta vs tors. theta energy: -93.946 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1057.397336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.397336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.536518 (E_RNA) where: Base-Base interactions energy: -749.217 where: short stacking energy: -308.861 Base-Backbone interact. energy: -0.834 local terms energy: -307.485268 where: bonds (distance) C4'-P energy: -53.446 bonds (distance) P-C4' energy: -58.958 flat angles C4'-P-C4' energy: -65.204 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -87.335 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1013.441752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.441752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.058227 (E_RNA) where: Base-Base interactions energy: -720.794 where: short stacking energy: -285.551 Base-Backbone interact. energy: -1.689 local terms energy: -291.575898 where: bonds (distance) C4'-P energy: -54.573 bonds (distance) P-C4' energy: -55.253 flat angles C4'-P-C4' energy: -62.381 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -78.596 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1005.649551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.649551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.459057 (E_RNA) where: Base-Base interactions energy: -708.617 where: short stacking energy: -292.499 Base-Backbone interact. energy: -0.542 local terms energy: -297.300607 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -91.654 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -994.348967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.348967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.747170 (E_RNA) where: Base-Base interactions energy: -715.223 where: short stacking energy: -312.025 Base-Backbone interact. energy: 1.387 local terms energy: -282.911679 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -59.811 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -90.715 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -969.914703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.914703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.362496 (E_RNA) where: Base-Base interactions energy: -688.201 where: short stacking energy: -289.174 Base-Backbone interact. energy: 1.198 local terms energy: -283.359101 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -84.545 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -869.360747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.360747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.187481 (E_RNA) where: Base-Base interactions energy: -612.467 where: short stacking energy: -238.758 Base-Backbone interact. energy: -2.242 local terms energy: -255.478613 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -44.554 tors. eta vs tors. theta energy: -66.452 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -898.800180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.800180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.437537 (E_RNA) where: Base-Base interactions energy: -623.429 where: short stacking energy: -258.769 Base-Backbone interact. energy: -0.672 local terms energy: -276.336387 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -60.889 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -39.968 tors. eta vs tors. theta energy: -80.806 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -786.343819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.343819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.281741 (E_RNA) where: Base-Base interactions energy: -567.807 where: short stacking energy: -223.989 Base-Backbone interact. energy: 2.928 local terms energy: -222.402329 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -697.516378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.516378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.833928 (E_RNA) where: Base-Base interactions energy: -491.175 where: short stacking energy: -205.210 Base-Backbone interact. energy: 1.698 local terms energy: -209.356976 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1094.581331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.581331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.693032 (E_RNA) where: Base-Base interactions energy: -755.705 where: short stacking energy: -324.667 Base-Backbone interact. energy: -0.034 local terms energy: -339.953138 where: bonds (distance) C4'-P energy: -64.954 bonds (distance) P-C4' energy: -60.493 flat angles C4'-P-C4' energy: -63.162 flat angles P-C4'-P energy: -50.534 tors. eta vs tors. theta energy: -100.810 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1061.590912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.590912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.787946 (E_RNA) where: Base-Base interactions energy: -751.836 where: short stacking energy: -323.009 Base-Backbone interact. energy: -1.593 local terms energy: -308.358808 where: bonds (distance) C4'-P energy: -56.709 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -68.437 flat angles P-C4'-P energy: -44.881 tors. eta vs tors. theta energy: -87.116 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1028.137104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.137104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.980948 (E_RNA) where: Base-Base interactions energy: -744.283 where: short stacking energy: -289.982 Base-Backbone interact. energy: -0.206 local terms energy: -284.492082 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -61.303 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -80.441 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1010.315326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.315326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.568085 (E_RNA) where: Base-Base interactions energy: -732.532 where: short stacking energy: -304.256 Base-Backbone interact. energy: 3.257 local terms energy: -281.292625 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -82.319 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -988.767961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.767961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.515990 (E_RNA) where: Base-Base interactions energy: -709.947 where: short stacking energy: -295.871 Base-Backbone interact. energy: -0.598 local terms energy: -278.970601 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -86.104 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -966.168374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.168374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.342130 (E_RNA) where: Base-Base interactions energy: -704.335 where: short stacking energy: -291.531 Base-Backbone interact. energy: -0.610 local terms energy: -263.396867 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -85.037 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -930.128117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.128117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.882506 (E_RNA) where: Base-Base interactions energy: -651.246 where: short stacking energy: -274.242 Base-Backbone interact. energy: -1.176 local terms energy: -278.460055 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -58.705 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -86.077 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -833.367522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.367522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.863936 (E_RNA) where: Base-Base interactions energy: -582.809 where: short stacking energy: -248.350 Base-Backbone interact. energy: -0.621 local terms energy: -250.433404 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -59.331 flat angles P-C4'-P energy: -41.344 tors. eta vs tors. theta energy: -64.434 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -792.750663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.750663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.096234 (E_RNA) where: Base-Base interactions energy: -576.956 where: short stacking energy: -237.623 Base-Backbone interact. energy: -1.209 local terms energy: -215.931495 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -650.668058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.668058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.134959 (E_RNA) where: Base-Base interactions energy: -452.634 where: short stacking energy: -189.249 Base-Backbone interact. energy: 2.020 local terms energy: -203.521270 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1098.149100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.149100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.704939 (E_RNA) where: Base-Base interactions energy: -772.809 where: short stacking energy: -321.571 Base-Backbone interact. energy: -0.776 local terms energy: -325.120035 where: bonds (distance) C4'-P energy: -58.143 bonds (distance) P-C4' energy: -57.673 flat angles C4'-P-C4' energy: -67.093 flat angles P-C4'-P energy: -47.549 tors. eta vs tors. theta energy: -94.662 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1074.692926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.692926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.950170 (E_RNA) where: Base-Base interactions energy: -760.422 where: short stacking energy: -333.332 Base-Backbone interact. energy: -0.063 local terms energy: -314.465634 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -63.053 flat angles C4'-P-C4' energy: -62.507 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -95.340 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1011.901363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.901363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.238609 (E_RNA) where: Base-Base interactions energy: -733.936 where: short stacking energy: -284.264 Base-Backbone interact. energy: -0.424 local terms energy: -277.878991 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -60.141 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -82.306 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -993.906786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.906786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.450061 (E_RNA) where: Base-Base interactions energy: -715.335 where: short stacking energy: -306.252 Base-Backbone interact. energy: -0.286 local terms energy: -278.829748 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -44.500 tors. eta vs tors. theta energy: -88.488 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -990.672484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.672484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.463433 (E_RNA) where: Base-Base interactions energy: -721.286 where: short stacking energy: -276.881 Base-Backbone interact. energy: -0.942 local terms energy: -269.235885 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -80.529 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -963.693876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.693876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.434479 (E_RNA) where: Base-Base interactions energy: -694.323 where: short stacking energy: -281.245 Base-Backbone interact. energy: -0.904 local terms energy: -270.207254 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -64.749 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -83.901 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -956.419276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.419276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.599204 (E_RNA) where: Base-Base interactions energy: -661.384 where: short stacking energy: -268.103 Base-Backbone interact. energy: -0.314 local terms energy: -295.901350 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -57.909 flat angles P-C4'-P energy: -43.912 tors. eta vs tors. theta energy: -88.881 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -832.122232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.122232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.915664 (E_RNA) where: Base-Base interactions energy: -597.918 where: short stacking energy: -240.304 Base-Backbone interact. energy: 0.234 local terms energy: -235.232119 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -59.664 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -781.414733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.414733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.140241 (E_RNA) where: Base-Base interactions energy: -578.903 where: short stacking energy: -227.119 Base-Backbone interact. energy: 0.292 local terms energy: -203.529400 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -658.103126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.103126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.404378 (E_RNA) where: Base-Base interactions energy: -452.797 where: short stacking energy: -181.229 Base-Backbone interact. energy: 0.494 local terms energy: -210.102052 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -39.509 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1080.188626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.188626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.701576 (E_RNA) where: Base-Base interactions energy: -770.419 where: short stacking energy: -331.939 Base-Backbone interact. energy: -0.398 local terms energy: -311.884640 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -68.306 flat angles P-C4'-P energy: -46.803 tors. eta vs tors. theta energy: -95.901 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1073.054143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.054143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.073983 (E_RNA) where: Base-Base interactions energy: -764.238 where: short stacking energy: -304.586 Base-Backbone interact. energy: -1.391 local terms energy: -308.445036 where: bonds (distance) C4'-P energy: -53.696 bonds (distance) P-C4' energy: -59.960 flat angles C4'-P-C4' energy: -65.202 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -93.596 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1017.318580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.318580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.272185 (E_RNA) where: Base-Base interactions energy: -722.139 where: short stacking energy: -313.720 Base-Backbone interact. energy: -1.004 local terms energy: -295.129582 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -65.626 flat angles P-C4'-P energy: -41.634 tors. eta vs tors. theta energy: -86.874 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1021.481844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.481844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.005151 (E_RNA) where: Base-Base interactions energy: -732.131 where: short stacking energy: -296.926 Base-Backbone interact. energy: -0.750 local terms energy: -289.124446 where: bonds (distance) C4'-P energy: -55.138 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -85.656 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1002.501739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.501739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.102222 (E_RNA) where: Base-Base interactions energy: -706.936 where: short stacking energy: -288.156 Base-Backbone interact. energy: -0.274 local terms energy: -295.892182 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -65.599 flat angles P-C4'-P energy: -49.720 tors. eta vs tors. theta energy: -83.741 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -949.947777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.947777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.528575 (E_RNA) where: Base-Base interactions energy: -669.912 where: short stacking energy: -279.922 Base-Backbone interact. energy: -0.231 local terms energy: -280.385699 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -92.667 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -969.108539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.108539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.007636 (E_RNA) where: Base-Base interactions energy: -694.955 where: short stacking energy: -286.036 Base-Backbone interact. energy: 1.100 local terms energy: -276.152085 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -90.405 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -870.898494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.898494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.574508 (E_RNA) where: Base-Base interactions energy: -618.872 where: short stacking energy: -237.684 Base-Backbone interact. energy: -2.078 local terms energy: -250.624661 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -68.017 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -777.775122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.775122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.207151 (E_RNA) where: Base-Base interactions energy: -543.238 where: short stacking energy: -209.986 Base-Backbone interact. energy: -0.648 local terms energy: -235.321814 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -61.252 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -666.238310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.238310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.067567 (E_RNA) where: Base-Base interactions energy: -468.920 where: short stacking energy: -196.251 Base-Backbone interact. energy: -1.623 local terms energy: -199.524757 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1079.357889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.357889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.635252 (E_RNA) where: Base-Base interactions energy: -757.627 where: short stacking energy: -329.209 Base-Backbone interact. energy: -0.552 local terms energy: -321.455960 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -67.540 flat angles P-C4'-P energy: -48.544 tors. eta vs tors. theta energy: -100.832 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1075.098452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.098452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.659899 (E_RNA) where: Base-Base interactions energy: -754.374 where: short stacking energy: -318.778 Base-Backbone interact. energy: -1.707 local terms energy: -319.578985 where: bonds (distance) C4'-P energy: -57.855 bonds (distance) P-C4' energy: -58.325 flat angles C4'-P-C4' energy: -59.986 flat angles P-C4'-P energy: -47.017 tors. eta vs tors. theta energy: -96.396 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1015.176867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.176867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.956705 (E_RNA) where: Base-Base interactions energy: -718.499 where: short stacking energy: -312.177 Base-Backbone interact. energy: 1.914 local terms energy: -299.371467 where: bonds (distance) C4'-P energy: -55.119 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -63.652 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -90.081 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1013.605212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.605212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.117793 (E_RNA) where: Base-Base interactions energy: -726.282 where: short stacking energy: -280.826 Base-Backbone interact. energy: -0.636 local terms energy: -287.199852 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -51.524 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -46.556 tors. eta vs tors. theta energy: -82.910 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -986.523250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.523250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.818626 (E_RNA) where: Base-Base interactions energy: -707.580 where: short stacking energy: -275.787 Base-Backbone interact. energy: 1.051 local terms energy: -280.289340 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -61.382 flat angles C4'-P-C4' energy: -57.767 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -86.003 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -970.940042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.940042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.683392 (E_RNA) where: Base-Base interactions energy: -707.969 where: short stacking energy: -287.564 Base-Backbone interact. energy: -0.364 local terms energy: -264.350572 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -55.429 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -85.229 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -953.399302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.399302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.263965 (E_RNA) where: Base-Base interactions energy: -651.656 where: short stacking energy: -279.074 Base-Backbone interact. energy: -0.217 local terms energy: -302.391078 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -61.182 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -95.541 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -909.298739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.298739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.277498 (E_RNA) where: Base-Base interactions energy: -659.217 where: short stacking energy: -268.172 Base-Backbone interact. energy: 1.979 local terms energy: -253.039553 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -43.819 tors. eta vs tors. theta energy: -73.286 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -801.656002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.656002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.770414 (E_RNA) where: Base-Base interactions energy: -559.487 where: short stacking energy: -232.285 Base-Backbone interact. energy: -0.799 local terms energy: -242.484334 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -53.329 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -696.156321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.156321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.653105 (E_RNA) where: Base-Base interactions energy: -488.978 where: short stacking energy: -208.508 Base-Backbone interact. energy: 2.499 local terms energy: -213.174226 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1090.445871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.445871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.835954 (E_RNA) where: Base-Base interactions energy: -768.677 where: short stacking energy: -313.875 Base-Backbone interact. energy: -0.514 local terms energy: -321.644624 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -66.390 flat angles P-C4'-P energy: -48.359 tors. eta vs tors. theta energy: -102.971 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1062.490691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.490691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.380518 (E_RNA) where: Base-Base interactions energy: -748.786 where: short stacking energy: -302.428 Base-Backbone interact. energy: -0.782 local terms energy: -313.812612 where: bonds (distance) C4'-P energy: -61.207 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -63.647 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -95.749 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1028.677005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.677005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.090902 (E_RNA) where: Base-Base interactions energy: -729.050 where: short stacking energy: -289.604 Base-Backbone interact. energy: -0.837 local terms energy: -299.203999 where: bonds (distance) C4'-P energy: -55.831 bonds (distance) P-C4' energy: -54.405 flat angles C4'-P-C4' energy: -59.872 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -86.881 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1016.649931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.649931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.393155 (E_RNA) where: Base-Base interactions energy: -720.692 where: short stacking energy: -300.424 Base-Backbone interact. energy: -1.153 local terms energy: -295.547599 where: bonds (distance) C4'-P energy: -55.792 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -59.502 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -88.774 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -987.811641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.811641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.435093 (E_RNA) where: Base-Base interactions energy: -708.069 where: short stacking energy: -284.574 Base-Backbone interact. energy: 1.492 local terms energy: -282.858031 where: bonds (distance) C4'-P energy: -53.059 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -86.712 Dist. restrs. and SS energy: 1.623 (S_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: 344 Temperature: 1.150000 Total energy: -974.347422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.347422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.852865 (E_RNA) where: Base-Base interactions energy: -695.717 where: short stacking energy: -287.423 Base-Backbone interact. energy: -1.125 local terms energy: -278.010784 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -59.960 flat angles P-C4'-P energy: -46.302 tors. eta vs tors. theta energy: -87.832 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -904.860184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.860184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.559358 (E_RNA) where: Base-Base interactions energy: -643.254 where: short stacking energy: -265.425 Base-Backbone interact. energy: -0.877 local terms energy: -261.427953 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -57.058 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -77.294 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -902.133570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.133570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.284195 (E_RNA) where: Base-Base interactions energy: -630.038 where: short stacking energy: -259.298 Base-Backbone interact. energy: -0.577 local terms energy: -272.669344 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -89.817 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -777.261259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.261259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.072447 (E_RNA) where: Base-Base interactions energy: -540.173 where: short stacking energy: -211.610 Base-Backbone interact. energy: -0.413 local terms energy: -237.486696 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -658.305351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.305351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.838063 (E_RNA) where: Base-Base interactions energy: -471.532 where: short stacking energy: -185.069 Base-Backbone interact. energy: -1.251 local terms energy: -194.055521 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1095.253462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.253462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.631635 (E_RNA) where: Base-Base interactions energy: -769.482 where: short stacking energy: -316.760 Base-Backbone interact. energy: -1.329 local terms energy: -326.821046 where: bonds (distance) C4'-P energy: -56.285 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -67.144 flat angles P-C4'-P energy: -51.327 tors. eta vs tors. theta energy: -97.645 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1071.196435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.196435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.581727 (E_RNA) where: Base-Base interactions energy: -764.934 where: short stacking energy: -308.693 Base-Backbone interact. energy: 0.429 local terms energy: -308.076908 where: bonds (distance) C4'-P energy: -55.986 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -92.543 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1035.030846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.030846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.359800 (E_RNA) where: Base-Base interactions energy: -732.650 where: short stacking energy: -282.641 Base-Backbone interact. energy: -1.028 local terms energy: -301.681405 where: bonds (distance) C4'-P energy: -61.338 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -61.795 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -84.234 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -993.976128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.976128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.752650 (E_RNA) where: Base-Base interactions energy: -704.927 where: short stacking energy: -295.670 Base-Backbone interact. energy: -0.821 local terms energy: -289.004644 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -48.301 tors. eta vs tors. theta energy: -89.595 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -991.037128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.037128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.500839 (E_RNA) where: Base-Base interactions energy: -698.963 where: short stacking energy: -281.444 Base-Backbone interact. energy: -1.002 local terms energy: -291.536602 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -60.596 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -86.350 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -972.476721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.476721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.341021 (E_RNA) where: Base-Base interactions energy: -682.822 where: short stacking energy: -269.451 Base-Backbone interact. energy: -0.696 local terms energy: -289.823043 where: bonds (distance) C4'-P energy: -54.091 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -88.453 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -914.963352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.963352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.272724 (E_RNA) where: Base-Base interactions energy: -646.265 where: short stacking energy: -261.297 Base-Backbone interact. energy: -0.476 local terms energy: -268.531702 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -65.068 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -71.997 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -928.757651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.757651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.324808 (E_RNA) where: Base-Base interactions energy: -665.338 where: short stacking energy: -265.720 Base-Backbone interact. energy: -1.214 local terms energy: -262.772750 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -78.134 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -802.710797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.710797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.875748 (E_RNA) where: Base-Base interactions energy: -559.734 where: short stacking energy: -250.590 Base-Backbone interact. energy: -0.129 local terms energy: -244.012650 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -66.408 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -670.684935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.684935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.550639 (E_RNA) where: Base-Base interactions energy: -449.854 where: short stacking energy: -192.447 Base-Backbone interact. energy: -0.189 local terms energy: -226.507545 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1088.841620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.841620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.843875 (E_RNA) where: Base-Base interactions energy: -776.446 where: short stacking energy: -321.173 Base-Backbone interact. energy: -0.729 local terms energy: -313.669202 where: bonds (distance) C4'-P energy: -59.715 bonds (distance) P-C4' energy: -59.985 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -95.810 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1073.568093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.568093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.919949 (E_RNA) where: Base-Base interactions energy: -762.880 where: short stacking energy: -315.840 Base-Backbone interact. energy: -0.157 local terms energy: -310.883110 where: bonds (distance) C4'-P energy: -57.615 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -47.177 tors. eta vs tors. theta energy: -93.092 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1029.796497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.796497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.123769 (E_RNA) where: Base-Base interactions energy: -741.036 where: short stacking energy: -301.872 Base-Backbone interact. energy: -1.207 local terms energy: -287.881311 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -89.392 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1017.152431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.152431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.338885 (E_RNA) where: Base-Base interactions energy: -709.934 where: short stacking energy: -282.547 Base-Backbone interact. energy: 2.651 local terms energy: -310.055048 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -63.693 flat angles P-C4'-P energy: -45.822 tors. eta vs tors. theta energy: -88.253 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1000.368201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.368201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.989272 (E_RNA) where: Base-Base interactions energy: -705.396 where: short stacking energy: -291.054 Base-Backbone interact. energy: -1.258 local terms energy: -294.335984 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -64.524 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -89.396 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -958.950256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.950256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.161464 (E_RNA) where: Base-Base interactions energy: -688.755 where: short stacking energy: -272.112 Base-Backbone interact. energy: 0.457 local terms energy: -271.863557 where: bonds (distance) C4'-P energy: -55.284 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -44.548 tors. eta vs tors. theta energy: -73.129 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -938.815546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.815546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.639482 (E_RNA) where: Base-Base interactions energy: -665.984 where: short stacking energy: -278.071 Base-Backbone interact. energy: -0.730 local terms energy: -272.925594 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -56.444 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -79.586 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -888.678813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.678813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.171640 (E_RNA) where: Base-Base interactions energy: -617.507 where: short stacking energy: -247.359 Base-Backbone interact. energy: 1.906 local terms energy: -273.570095 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -66.197 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -60.731 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -776.095791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.095791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.810893 (E_RNA) where: Base-Base interactions energy: -548.803 where: short stacking energy: -217.347 Base-Backbone interact. energy: -0.194 local terms energy: -227.813412 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -53.888 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -53.806 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -714.204564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.204564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.451983 (E_RNA) where: Base-Base interactions energy: -503.516 where: short stacking energy: -214.865 Base-Backbone interact. energy: 1.594 local terms energy: -216.529384 where: bonds (distance) C4'-P energy: -58.798 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -57.061 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1086.804134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.804134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.416941 (E_RNA) where: Base-Base interactions energy: -767.891 where: short stacking energy: -316.721 Base-Backbone interact. energy: -1.931 local terms energy: -317.595222 where: bonds (distance) C4'-P energy: -56.618 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -66.658 flat angles P-C4'-P energy: -43.236 tors. eta vs tors. theta energy: -97.547 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1038.485543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.485543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.788457 (E_RNA) where: Base-Base interactions energy: -736.664 where: short stacking energy: -302.006 Base-Backbone interact. energy: -0.396 local terms energy: -302.729207 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -58.831 flat angles C4'-P-C4' energy: -59.831 flat angles P-C4'-P energy: -48.295 tors. eta vs tors. theta energy: -88.428 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1041.391318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.391318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.191227 (E_RNA) where: Base-Base interactions energy: -730.477 where: short stacking energy: -303.279 Base-Backbone interact. energy: 0.547 local terms energy: -313.260970 where: bonds (distance) C4'-P energy: -60.503 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -46.401 tors. eta vs tors. theta energy: -96.570 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1015.481294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.481294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.288504 (E_RNA) where: Base-Base interactions energy: -712.817 where: short stacking energy: -294.533 Base-Backbone interact. energy: -1.250 local terms energy: -302.222102 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -67.010 flat angles P-C4'-P energy: -40.987 tors. eta vs tors. theta energy: -86.794 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -997.078636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.078636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.664597 (E_RNA) where: Base-Base interactions energy: -723.095 where: short stacking energy: -298.664 Base-Backbone interact. energy: -0.295 local terms energy: -274.274630 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -44.267 tors. eta vs tors. theta energy: -90.909 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -973.427871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.427871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.471812 (E_RNA) where: Base-Base interactions energy: -707.324 where: short stacking energy: -281.808 Base-Backbone interact. energy: 2.312 local terms energy: -269.459949 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -76.850 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -964.308506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.308506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.918802 (E_RNA) where: Base-Base interactions energy: -712.520 where: short stacking energy: -274.644 Base-Backbone interact. energy: -0.842 local terms energy: -251.557163 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -84.818 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -876.206464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.206464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.178483 (E_RNA) where: Base-Base interactions energy: -624.857 where: short stacking energy: -259.131 Base-Backbone interact. energy: -1.997 local terms energy: -250.324144 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -73.791 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -747.088898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.088898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.978636 (E_RNA) where: Base-Base interactions energy: -531.654 where: short stacking energy: -208.763 Base-Backbone interact. energy: -2.064 local terms energy: -214.260593 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -56.215 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -697.495146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.495146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.031627 (E_RNA) where: Base-Base interactions energy: -499.893 where: short stacking energy: -191.492 Base-Backbone interact. energy: 8.205 local terms energy: -215.343798 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 9.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1083.831576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.831576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.807848 (E_RNA) where: Base-Base interactions energy: -743.550 where: short stacking energy: -312.816 Base-Backbone interact. energy: 1.394 local terms energy: -342.651444 where: bonds (distance) C4'-P energy: -62.998 bonds (distance) P-C4' energy: -60.846 flat angles C4'-P-C4' energy: -67.995 flat angles P-C4'-P energy: -51.787 tors. eta vs tors. theta energy: -99.025 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1057.978373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.978373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.366795 (E_RNA) where: Base-Base interactions energy: -741.645 where: short stacking energy: -317.281 Base-Backbone interact. energy: -0.217 local terms energy: -316.504635 where: bonds (distance) C4'-P energy: -56.094 bonds (distance) P-C4' energy: -60.320 flat angles C4'-P-C4' energy: -63.295 flat angles P-C4'-P energy: -46.572 tors. eta vs tors. theta energy: -90.223 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1019.043599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.043599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.459246 (E_RNA) where: Base-Base interactions energy: -716.347 where: short stacking energy: -286.126 Base-Backbone interact. energy: -0.882 local terms energy: -302.230232 where: bonds (distance) C4'-P energy: -57.255 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -62.133 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -87.447 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1012.191227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.191227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.470951 (E_RNA) where: Base-Base interactions energy: -735.239 where: short stacking energy: -299.799 Base-Backbone interact. energy: -1.179 local terms energy: -279.052875 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -60.203 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -83.149 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -989.742123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.742123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.824734 (E_RNA) where: Base-Base interactions energy: -706.900 where: short stacking energy: -294.657 Base-Backbone interact. energy: -0.234 local terms energy: -283.690777 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -46.409 tors. eta vs tors. theta energy: -87.591 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -984.205136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.205136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.707325 (E_RNA) where: Base-Base interactions energy: -712.455 where: short stacking energy: -290.795 Base-Backbone interact. energy: -0.460 local terms energy: -271.791721 where: bonds (distance) C4'-P energy: -57.390 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -79.436 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -903.856731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.856731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.568416 (E_RNA) where: Base-Base interactions energy: -644.956 where: short stacking energy: -269.398 Base-Backbone interact. energy: -2.642 local terms energy: -256.971051 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -72.843 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -939.354694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.354694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.773614 (E_RNA) where: Base-Base interactions energy: -686.977 where: short stacking energy: -289.204 Base-Backbone interact. energy: 1.025 local terms energy: -253.821577 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -83.522 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -765.627091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.627091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.338263 (E_RNA) where: Base-Base interactions energy: -530.279 where: short stacking energy: -215.735 Base-Backbone interact. energy: 0.263 local terms energy: -236.322089 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -67.579 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -734.796824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.796824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.191080 (E_RNA) where: Base-Base interactions energy: -509.927 where: short stacking energy: -216.650 Base-Backbone interact. energy: -0.668 local terms energy: -228.595617 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -58.004 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1073.220258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.220258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.831196 (E_RNA) where: Base-Base interactions energy: -755.925 where: short stacking energy: -329.667 Base-Backbone interact. energy: 0.610 local terms energy: -318.515752 where: bonds (distance) C4'-P energy: -58.971 bonds (distance) P-C4' energy: -58.526 flat angles C4'-P-C4' energy: -63.360 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -102.704 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1059.440886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.440886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.772706 (E_RNA) where: Base-Base interactions energy: -749.009 where: short stacking energy: -308.656 Base-Backbone interact. energy: -0.178 local terms energy: -311.585916 where: bonds (distance) C4'-P energy: -58.291 bonds (distance) P-C4' energy: -56.511 flat angles C4'-P-C4' energy: -57.459 flat angles P-C4'-P energy: -54.873 tors. eta vs tors. theta energy: -84.452 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1037.603473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.603473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.571592 (E_RNA) where: Base-Base interactions energy: -726.268 where: short stacking energy: -286.895 Base-Backbone interact. energy: -1.332 local terms energy: -310.971882 where: bonds (distance) C4'-P energy: -57.663 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -69.336 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -89.074 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1007.411904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.411904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.126270 (E_RNA) where: Base-Base interactions energy: -718.775 where: short stacking energy: -290.775 Base-Backbone interact. energy: -0.666 local terms energy: -288.685502 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -59.891 flat angles P-C4'-P energy: -43.914 tors. eta vs tors. theta energy: -78.802 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -986.854852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.854852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.093299 (E_RNA) where: Base-Base interactions energy: -692.303 where: short stacking energy: -276.796 Base-Backbone interact. energy: -0.194 local terms energy: -295.596161 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -58.754 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -90.229 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -978.178454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.178454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.569344 (E_RNA) where: Base-Base interactions energy: -719.237 where: short stacking energy: -279.643 Base-Backbone interact. energy: 0.481 local terms energy: -259.812933 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -69.539 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -900.075979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.075979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.003888 (E_RNA) where: Base-Base interactions energy: -644.303 where: short stacking energy: -248.057 Base-Backbone interact. energy: -0.563 local terms energy: -256.137831 where: bonds (distance) C4'-P energy: -55.491 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -71.297 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -928.923616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.923616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.935421 (E_RNA) where: Base-Base interactions energy: -672.201 where: short stacking energy: -268.900 Base-Backbone interact. energy: -1.559 local terms energy: -256.175699 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -78.051 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -735.867756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.867756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.584638 (E_RNA) where: Base-Base interactions energy: -513.522 where: short stacking energy: -197.468 Base-Backbone interact. energy: -0.283 local terms energy: -222.779715 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -62.879 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -703.012425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.012425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.992437 (E_RNA) where: Base-Base interactions energy: -505.127 where: short stacking energy: -210.282 Base-Backbone interact. energy: 3.218 local terms energy: -205.082882 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -55.401 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1091.166669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.166669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.330286 (E_RNA) where: Base-Base interactions energy: -761.513 where: short stacking energy: -318.117 Base-Backbone interact. energy: -0.417 local terms energy: -329.400493 where: bonds (distance) C4'-P energy: -65.655 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -65.868 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -101.610 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1052.416728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.416728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.753227 (E_RNA) where: Base-Base interactions energy: -753.909 where: short stacking energy: -300.005 Base-Backbone interact. energy: 1.020 local terms energy: -299.863790 where: bonds (distance) C4'-P energy: -54.565 bonds (distance) P-C4' energy: -58.679 flat angles C4'-P-C4' energy: -61.183 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -89.528 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1038.904611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.904611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.150390 (E_RNA) where: Base-Base interactions energy: -737.713 where: short stacking energy: -288.216 Base-Backbone interact. energy: -0.273 local terms energy: -301.164371 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -65.591 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -89.710 Dist. restrs. and SS energy: 0.246 (S_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: 350 Temperature: 1.050000 Total energy: -1019.504689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.504689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.276903 (E_RNA) where: Base-Base interactions energy: -711.835 where: short stacking energy: -315.312 Base-Backbone interact. energy: -0.896 local terms energy: -307.545219 where: bonds (distance) C4'-P energy: -55.143 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -61.734 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -97.349 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -987.764540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.764540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.999992 (E_RNA) where: Base-Base interactions energy: -703.992 where: short stacking energy: -283.150 Base-Backbone interact. energy: -0.441 local terms energy: -283.567516 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -91.033 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -981.323005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.323005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.492535 (E_RNA) where: Base-Base interactions energy: -702.376 where: short stacking energy: -288.641 Base-Backbone interact. energy: 0.033 local terms energy: -280.149796 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -86.763 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -906.648122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.648122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.621692 (E_RNA) where: Base-Base interactions energy: -655.220 where: short stacking energy: -260.504 Base-Backbone interact. energy: -1.068 local terms energy: -251.333665 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -71.819 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -866.181631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.181631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.164963 (E_RNA) where: Base-Base interactions energy: -601.880 where: short stacking energy: -255.064 Base-Backbone interact. energy: -0.114 local terms energy: -265.170942 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -79.546 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -755.899647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.899647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.392464 (E_RNA) where: Base-Base interactions energy: -525.363 where: short stacking energy: -214.930 Base-Backbone interact. energy: -2.150 local terms energy: -229.879332 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -58.939 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -721.920643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.920643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.643422 (E_RNA) where: Base-Base interactions energy: -515.042 where: short stacking energy: -210.251 Base-Backbone interact. energy: -1.154 local terms energy: -211.447361 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1094.431383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.431383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.491252 (E_RNA) where: Base-Base interactions energy: -764.268 where: short stacking energy: -326.804 Base-Backbone interact. energy: -0.404 local terms energy: -329.819445 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -66.942 flat angles C4'-P-C4' energy: -65.437 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -101.869 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1072.462861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.462861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.262490 (E_RNA) where: Base-Base interactions energy: -763.198 where: short stacking energy: -303.926 Base-Backbone interact. energy: -0.334 local terms energy: -309.730945 where: bonds (distance) C4'-P energy: -58.046 bonds (distance) P-C4' energy: -53.515 flat angles C4'-P-C4' energy: -62.827 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -93.650 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1046.284300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.284300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.705097 (E_RNA) where: Base-Base interactions energy: -734.514 where: short stacking energy: -305.152 Base-Backbone interact. energy: -0.191 local terms energy: -312.000278 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -62.437 flat angles C4'-P-C4' energy: -67.251 flat angles P-C4'-P energy: -44.963 tors. eta vs tors. theta energy: -87.663 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1017.455582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.455582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.822604 (E_RNA) where: Base-Base interactions energy: -719.367 where: short stacking energy: -298.821 Base-Backbone interact. energy: -0.983 local terms energy: -297.472166 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -64.678 flat angles P-C4'-P energy: -45.541 tors. eta vs tors. theta energy: -85.760 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -969.149607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.149607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.789318 (E_RNA) where: Base-Base interactions energy: -672.999 where: short stacking energy: -270.661 Base-Backbone interact. energy: -0.600 local terms energy: -296.190668 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -53.854 flat angles C4'-P-C4' energy: -65.263 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -83.593 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -963.795712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.795712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.834885 (E_RNA) where: Base-Base interactions energy: -697.504 where: short stacking energy: -283.589 Base-Backbone interact. energy: -0.362 local terms energy: -266.968829 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -63.809 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -80.675 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -913.302917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.302917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.607568 (E_RNA) where: Base-Base interactions energy: -662.089 where: short stacking energy: -267.947 Base-Backbone interact. energy: -0.770 local terms energy: -251.748933 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -72.714 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -795.784171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.784171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.378172 (E_RNA) where: Base-Base interactions energy: -583.029 where: short stacking energy: -249.211 Base-Backbone interact. energy: -1.276 local terms energy: -221.072963 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -67.163 Dist. restrs. and SS energy: 9.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -839.120814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.120814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.744201 (E_RNA) where: Base-Base interactions energy: -584.999 where: short stacking energy: -234.624 Base-Backbone interact. energy: -0.801 local terms energy: -253.943924 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -60.831 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -66.130 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -711.969331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.969331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.876086 (E_RNA) where: Base-Base interactions energy: -523.448 where: short stacking energy: -204.985 Base-Backbone interact. energy: 4.584 local terms energy: -200.011964 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1091.592474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.592474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.058811 (E_RNA) where: Base-Base interactions energy: -759.669 where: short stacking energy: -318.018 Base-Backbone interact. energy: -0.200 local terms energy: -332.189820 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -71.357 flat angles P-C4'-P energy: -46.717 tors. eta vs tors. theta energy: -99.342 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1071.651651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.651651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.530910 (E_RNA) where: Base-Base interactions energy: -755.047 where: short stacking energy: -315.515 Base-Backbone interact. energy: -0.528 local terms energy: -316.956422 where: bonds (distance) C4'-P energy: -56.820 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -59.815 flat angles P-C4'-P energy: -47.194 tors. eta vs tors. theta energy: -97.440 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1051.781577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.781577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.476930 (E_RNA) where: Base-Base interactions energy: -746.254 where: short stacking energy: -308.756 Base-Backbone interact. energy: -0.862 local terms energy: -305.361182 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -68.201 flat angles P-C4'-P energy: -46.686 tors. eta vs tors. theta energy: -91.032 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1035.617548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.617548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.799887 (E_RNA) where: Base-Base interactions energy: -739.910 where: short stacking energy: -298.600 Base-Backbone interact. energy: -0.210 local terms energy: -295.679590 where: bonds (distance) C4'-P energy: -53.516 bonds (distance) P-C4' energy: -55.990 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -90.519 Dist. restrs. and SS energy: 0.182 (S_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: 352 Temperature: 1.100000 Total energy: -998.854150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.854150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.778434 (E_RNA) where: Base-Base interactions energy: -712.799 where: short stacking energy: -297.106 Base-Backbone interact. energy: -1.013 local terms energy: -285.966656 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -63.571 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -86.415 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -941.079671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.079671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.331342 (E_RNA) where: Base-Base interactions energy: -661.703 where: short stacking energy: -260.311 Base-Backbone interact. energy: -0.917 local terms energy: -278.710612 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -61.441 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -81.265 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -926.007216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.007216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.717541 (E_RNA) where: Base-Base interactions energy: -659.219 where: short stacking energy: -265.481 Base-Backbone interact. energy: -0.428 local terms energy: -268.070635 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -80.429 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -812.901093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.901093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.063426 (E_RNA) where: Base-Base interactions energy: -560.962 where: short stacking energy: -233.966 Base-Backbone interact. energy: -0.456 local terms energy: -257.645809 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -70.722 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -807.210110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.210110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.663171 (E_RNA) where: Base-Base interactions energy: -581.842 where: short stacking energy: -226.409 Base-Backbone interact. energy: -0.797 local terms energy: -225.024733 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -70.176 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -762.603868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.603868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.229833 (E_RNA) where: Base-Base interactions energy: -552.643 where: short stacking energy: -233.216 Base-Backbone interact. energy: -0.922 local terms energy: -211.665088 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -54.768 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1086.512990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.512990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.956468 (E_RNA) where: Base-Base interactions energy: -783.344 where: short stacking energy: -324.092 Base-Backbone interact. energy: 0.075 local terms energy: -303.687747 where: bonds (distance) C4'-P energy: -59.291 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -68.309 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -96.344 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1066.030241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.030241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.313550 (E_RNA) where: Base-Base interactions energy: -762.883 where: short stacking energy: -308.661 Base-Backbone interact. energy: 0.475 local terms energy: -303.905832 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -60.831 flat angles P-C4'-P energy: -49.324 tors. eta vs tors. theta energy: -84.935 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1033.328545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.328545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.120187 (E_RNA) where: Base-Base interactions energy: -715.943 where: short stacking energy: -299.172 Base-Backbone interact. energy: -1.112 local terms energy: -318.064747 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -65.674 flat angles P-C4'-P energy: -47.351 tors. eta vs tors. theta energy: -92.656 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1038.229049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.229049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.721508 (E_RNA) where: Base-Base interactions energy: -736.052 where: short stacking energy: -303.141 Base-Backbone interact. energy: -1.095 local terms energy: -301.575104 where: bonds (distance) C4'-P energy: -54.473 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -65.801 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -85.433 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1003.731290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.731290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.577616 (E_RNA) where: Base-Base interactions energy: -721.538 where: short stacking energy: -293.348 Base-Backbone interact. energy: -1.080 local terms energy: -281.960027 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -60.359 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -84.127 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -956.147545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.147545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.445048 (E_RNA) where: Base-Base interactions energy: -672.766 where: short stacking energy: -279.555 Base-Backbone interact. energy: -2.067 local terms energy: -281.611623 where: bonds (distance) C4'-P energy: -56.372 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -87.529 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -921.386149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.386149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.690988 (E_RNA) where: Base-Base interactions energy: -658.177 where: short stacking energy: -279.420 Base-Backbone interact. energy: -0.691 local terms energy: -264.822948 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -77.245 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -817.018342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.018342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.222179 (E_RNA) where: Base-Base interactions energy: -585.262 where: short stacking energy: -224.364 Base-Backbone interact. energy: 2.024 local terms energy: -236.984451 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -58.447 Dist. restrs. and SS energy: 3.204 (S_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: 353 Temperature: 1.300000 Total energy: -779.001911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.001911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.575172 (E_RNA) where: Base-Base interactions energy: -535.302 where: short stacking energy: -209.043 Base-Backbone interact. energy: -0.821 local terms energy: -243.452631 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -771.582763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.582763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.152250 (E_RNA) where: Base-Base interactions energy: -529.588 where: short stacking energy: -237.304 Base-Backbone interact. energy: -0.200 local terms energy: -243.363944 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -68.745 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1076.442184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.442184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.994985 (E_RNA) where: Base-Base interactions energy: -755.874 where: short stacking energy: -331.170 Base-Backbone interact. energy: -0.088 local terms energy: -321.032487 where: bonds (distance) C4'-P energy: -57.372 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -70.645 flat angles P-C4'-P energy: -48.860 tors. eta vs tors. theta energy: -91.511 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1077.300555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.300555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.935085 (E_RNA) where: Base-Base interactions energy: -763.648 where: short stacking energy: -312.197 Base-Backbone interact. energy: -0.645 local terms energy: -313.642216 where: bonds (distance) C4'-P energy: -59.670 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -62.623 flat angles P-C4'-P energy: -42.342 tors. eta vs tors. theta energy: -97.327 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1051.839272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.839272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.841692 (E_RNA) where: Base-Base interactions energy: -738.295 where: short stacking energy: -298.711 Base-Backbone interact. energy: 0.767 local terms energy: -315.314546 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -59.175 flat angles C4'-P-C4' energy: -64.963 flat angles P-C4'-P energy: -51.841 tors. eta vs tors. theta energy: -95.201 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1037.218893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.218893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.546136 (E_RNA) where: Base-Base interactions energy: -730.603 where: short stacking energy: -307.772 Base-Backbone interact. energy: -2.283 local terms energy: -304.659962 where: bonds (distance) C4'-P energy: -56.787 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -65.325 flat angles P-C4'-P energy: -43.250 tors. eta vs tors. theta energy: -93.208 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -986.790073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.790073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.005945 (E_RNA) where: Base-Base interactions energy: -705.114 where: short stacking energy: -272.158 Base-Backbone interact. energy: -0.852 local terms energy: -282.040284 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -58.723 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -84.651 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -955.783785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.783785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.655311 (E_RNA) where: Base-Base interactions energy: -684.285 where: short stacking energy: -288.338 Base-Backbone interact. energy: -0.311 local terms energy: -272.059106 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -60.789 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -80.591 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -906.752361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.752361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.284989 (E_RNA) where: Base-Base interactions energy: -650.795 where: short stacking energy: -261.911 Base-Backbone interact. energy: -1.247 local terms energy: -255.242655 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -61.274 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -74.046 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -794.961347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.961347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.714435 (E_RNA) where: Base-Base interactions energy: -556.617 where: short stacking energy: -219.626 Base-Backbone interact. energy: 2.462 local terms energy: -244.559662 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -59.426 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -793.027405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.027405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.327108 (E_RNA) where: Base-Base interactions energy: -546.131 where: short stacking energy: -214.525 Base-Backbone interact. energy: 2.463 local terms energy: -250.659568 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -54.346 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -65.298 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -781.435288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.435288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.750649 (E_RNA) where: Base-Base interactions energy: -545.476 where: short stacking energy: -215.344 Base-Backbone interact. energy: -1.452 local terms energy: -234.822789 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -56.091 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -62.500 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1079.362686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.362686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.666571 (E_RNA) where: Base-Base interactions energy: -751.777 where: short stacking energy: -320.741 Base-Backbone interact. energy: -0.094 local terms energy: -327.795478 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -68.667 flat angles P-C4'-P energy: -43.891 tors. eta vs tors. theta energy: -98.574 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1092.910939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.910939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.490579 (E_RNA) where: Base-Base interactions energy: -764.505 where: short stacking energy: -322.274 Base-Backbone interact. energy: -0.102 local terms energy: -328.883914 where: bonds (distance) C4'-P energy: -57.210 bonds (distance) P-C4' energy: -58.611 flat angles C4'-P-C4' energy: -64.618 flat angles P-C4'-P energy: -54.020 tors. eta vs tors. theta energy: -94.425 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1063.440058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.440058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.239250 (E_RNA) where: Base-Base interactions energy: -752.130 where: short stacking energy: -306.387 Base-Backbone interact. energy: -1.403 local terms energy: -311.705993 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -58.641 flat angles C4'-P-C4' energy: -60.142 flat angles P-C4'-P energy: -50.318 tors. eta vs tors. theta energy: -89.007 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1022.660314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.660314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.153514 (E_RNA) where: Base-Base interactions energy: -717.775 where: short stacking energy: -319.431 Base-Backbone interact. energy: -1.811 local terms energy: -303.566892 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -57.068 flat angles C4'-P-C4' energy: -66.038 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -85.056 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -994.072313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.072313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.607453 (E_RNA) where: Base-Base interactions energy: -727.309 where: short stacking energy: -292.940 Base-Backbone interact. energy: -0.726 local terms energy: -266.573179 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -80.328 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -964.914615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.914615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.833130 (E_RNA) where: Base-Base interactions energy: -691.586 where: short stacking energy: -275.638 Base-Backbone interact. energy: -1.081 local terms energy: -273.166292 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -91.436 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -893.568465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.568465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.093851 (E_RNA) where: Base-Base interactions energy: -632.806 where: short stacking energy: -254.649 Base-Backbone interact. energy: -1.775 local terms energy: -259.512392 where: bonds (distance) C4'-P energy: -54.623 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -44.090 tors. eta vs tors. theta energy: -64.263 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -807.198787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.198787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.902943 (E_RNA) where: Base-Base interactions energy: -551.798 where: short stacking energy: -239.821 Base-Backbone interact. energy: 0.261 local terms energy: -257.365901 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -66.908 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -738.140766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.140766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.365370 (E_RNA) where: Base-Base interactions energy: -521.889 where: short stacking energy: -200.487 Base-Backbone interact. energy: 2.718 local terms energy: -226.194144 where: bonds (distance) C4'-P energy: -52.479 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -788.207898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.207898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.964184 (E_RNA) where: Base-Base interactions energy: -592.806 where: short stacking energy: -236.403 Base-Backbone interact. energy: -0.229 local terms energy: -195.929472 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -65.638 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1078.061853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.061853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.801455 (E_RNA) where: Base-Base interactions energy: -754.446 where: short stacking energy: -314.926 Base-Backbone interact. energy: -0.508 local terms energy: -323.847793 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -63.359 flat angles C4'-P-C4' energy: -64.043 flat angles P-C4'-P energy: -49.480 tors. eta vs tors. theta energy: -96.695 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1074.812266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.812266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.472211 (E_RNA) where: Base-Base interactions energy: -769.106 where: short stacking energy: -333.166 Base-Backbone interact. energy: -0.269 local terms energy: -306.096868 where: bonds (distance) C4'-P energy: -60.551 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -63.856 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -99.487 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1034.683793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.683793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.245481 (E_RNA) where: Base-Base interactions energy: -745.225 where: short stacking energy: -304.037 Base-Backbone interact. energy: -1.309 local terms energy: -288.711995 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -55.668 flat angles P-C4'-P energy: -43.244 tors. eta vs tors. theta energy: -86.313 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1037.614720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.614720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.246932 (E_RNA) where: Base-Base interactions energy: -751.272 where: short stacking energy: -316.071 Base-Backbone interact. energy: -0.811 local terms energy: -286.164148 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -56.372 flat angles C4'-P-C4' energy: -58.191 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -89.231 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -994.597530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.597530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.160768 (E_RNA) where: Base-Base interactions energy: -718.259 where: short stacking energy: -288.225 Base-Backbone interact. energy: -0.634 local terms energy: -276.268390 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -80.869 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -973.008231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.008231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.583434 (E_RNA) where: Base-Base interactions energy: -691.184 where: short stacking energy: -288.143 Base-Backbone interact. energy: -2.208 local terms energy: -280.191054 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -65.517 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -81.354 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -870.687069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.687069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.724833 (E_RNA) where: Base-Base interactions energy: -629.392 where: short stacking energy: -243.258 Base-Backbone interact. energy: 0.109 local terms energy: -242.441777 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -61.315 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -787.702956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.702956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.130307 (E_RNA) where: Base-Base interactions energy: -553.316 where: short stacking energy: -230.604 Base-Backbone interact. energy: -0.849 local terms energy: -233.964894 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -861.483030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.483030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.895173 (E_RNA) where: Base-Base interactions energy: -628.077 where: short stacking energy: -234.109 Base-Backbone interact. energy: 2.352 local terms energy: -236.170062 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -61.443 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -704.249971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.249971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.992736 (E_RNA) where: Base-Base interactions energy: -488.827 where: short stacking energy: -216.774 Base-Backbone interact. energy: 5.372 local terms energy: -224.537702 where: bonds (distance) C4'-P energy: -51.821 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -59.427 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1071.967363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.967363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.164852 (E_RNA) where: Base-Base interactions energy: -746.948 where: short stacking energy: -311.337 Base-Backbone interact. energy: -0.872 local terms energy: -324.344998 where: bonds (distance) C4'-P energy: -61.296 bonds (distance) P-C4' energy: -62.620 flat angles C4'-P-C4' energy: -65.243 flat angles P-C4'-P energy: -45.775 tors. eta vs tors. theta energy: -89.411 Dist. restrs. and SS energy: 0.197 (S_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: 357 Temperature: 0.950000 Total energy: -1068.952578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.952578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.789433 (E_RNA) where: Base-Base interactions energy: -753.233 where: short stacking energy: -309.366 Base-Backbone interact. energy: -0.306 local terms energy: -316.250587 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -61.043 flat angles C4'-P-C4' energy: -61.619 flat angles P-C4'-P energy: -47.623 tors. eta vs tors. theta energy: -92.516 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1059.580310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.580310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.066093 (E_RNA) where: Base-Base interactions energy: -757.163 where: short stacking energy: -305.490 Base-Backbone interact. energy: 1.134 local terms energy: -304.037977 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -64.491 flat angles P-C4'-P energy: -45.708 tors. eta vs tors. theta energy: -91.005 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1036.455143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.455143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.336004 (E_RNA) where: Base-Base interactions energy: -724.108 where: short stacking energy: -287.297 Base-Backbone interact. energy: -0.544 local terms energy: -312.683434 where: bonds (distance) C4'-P energy: -59.985 bonds (distance) P-C4' energy: -58.752 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -89.976 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1012.609096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.609096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.368818 (E_RNA) where: Base-Base interactions energy: -734.690 where: short stacking energy: -291.598 Base-Backbone interact. energy: -0.984 local terms energy: -277.695468 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -87.665 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -970.451158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.451158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.997225 (E_RNA) where: Base-Base interactions energy: -698.979 where: short stacking energy: -288.868 Base-Backbone interact. energy: -1.694 local terms energy: -271.324504 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -42.848 tors. eta vs tors. theta energy: -83.767 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -909.178705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.178705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.072214 (E_RNA) where: Base-Base interactions energy: -648.674 where: short stacking energy: -264.165 Base-Backbone interact. energy: -1.152 local terms energy: -260.246289 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -62.832 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -70.205 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -863.590140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.590140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.238253 (E_RNA) where: Base-Base interactions energy: -615.294 where: short stacking energy: -248.279 Base-Backbone interact. energy: -0.056 local terms energy: -248.888622 where: bonds (distance) C4'-P energy: -60.706 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -64.926 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -773.077625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.077625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.498978 (E_RNA) where: Base-Base interactions energy: -551.770 where: short stacking energy: -224.159 Base-Backbone interact. energy: -0.899 local terms energy: -220.830367 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -66.225 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -664.776422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.776422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.766723 (E_RNA) where: Base-Base interactions energy: -468.227 where: short stacking energy: -189.914 Base-Backbone interact. energy: 3.416 local terms energy: -210.956142 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 10.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1084.641278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.641278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.813661 (E_RNA) where: Base-Base interactions energy: -764.506 where: short stacking energy: -309.539 Base-Backbone interact. energy: -0.580 local terms energy: -320.726881 where: bonds (distance) C4'-P energy: -60.693 bonds (distance) P-C4' energy: -59.186 flat angles C4'-P-C4' energy: -63.425 flat angles P-C4'-P energy: -45.001 tors. eta vs tors. theta energy: -92.421 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1078.849332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.849332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.065785 (E_RNA) where: Base-Base interactions energy: -772.784 where: short stacking energy: -323.061 Base-Backbone interact. energy: 0.569 local terms energy: -306.850744 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -65.154 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -93.484 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1045.085266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.085266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.243774 (E_RNA) where: Base-Base interactions energy: -733.233 where: short stacking energy: -306.783 Base-Backbone interact. energy: -0.717 local terms energy: -311.293629 where: bonds (distance) C4'-P energy: -55.644 bonds (distance) P-C4' energy: -57.002 flat angles C4'-P-C4' energy: -67.833 flat angles P-C4'-P energy: -44.922 tors. eta vs tors. theta energy: -85.892 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1037.703809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.703809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.051328 (E_RNA) where: Base-Base interactions energy: -742.041 where: short stacking energy: -302.284 Base-Backbone interact. energy: 0.176 local terms energy: -297.185922 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -66.602 flat angles P-C4'-P energy: -45.951 tors. eta vs tors. theta energy: -85.325 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -994.830638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.830638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.692986 (E_RNA) where: Base-Base interactions energy: -700.884 where: short stacking energy: -303.533 Base-Backbone interact. energy: 1.775 local terms energy: -297.584183 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -62.849 flat angles P-C4'-P energy: -43.136 tors. eta vs tors. theta energy: -91.859 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -989.534320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.534320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.766869 (E_RNA) where: Base-Base interactions energy: -701.868 where: short stacking energy: -282.132 Base-Backbone interact. energy: -1.631 local terms energy: -287.268471 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -64.286 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -79.428 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -900.401877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.401877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.316962 (E_RNA) where: Base-Base interactions energy: -648.464 where: short stacking energy: -262.577 Base-Backbone interact. energy: 3.025 local terms energy: -255.877790 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -39.265 tors. eta vs tors. theta energy: -68.027 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -816.029971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.029971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.115242 (E_RNA) where: Base-Base interactions energy: -577.769 where: short stacking energy: -239.162 Base-Backbone interact. energy: -0.950 local terms energy: -238.396530 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -55.162 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -780.490456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.490456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.407763 (E_RNA) where: Base-Base interactions energy: -554.760 where: short stacking energy: -232.371 Base-Backbone interact. energy: -0.567 local terms energy: -227.080648 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -63.710 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -618.839887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.839887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.121039 (E_RNA) where: Base-Base interactions energy: -465.604 where: short stacking energy: -164.090 Base-Backbone interact. energy: -1.177 local terms energy: -161.340570 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -28.540 Dist. restrs. and SS energy: 9.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1073.841842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.841842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.325229 (E_RNA) where: Base-Base interactions energy: -769.383 where: short stacking energy: -309.375 Base-Backbone interact. energy: -0.431 local terms energy: -304.510798 where: bonds (distance) C4'-P energy: -59.979 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -94.055 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1068.495369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.495369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.165095 (E_RNA) where: Base-Base interactions energy: -736.094 where: short stacking energy: -310.481 Base-Backbone interact. energy: -0.971 local terms energy: -332.099953 where: bonds (distance) C4'-P energy: -63.880 bonds (distance) P-C4' energy: -57.918 flat angles C4'-P-C4' energy: -67.311 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -97.958 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1038.311567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.311567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.881497 (E_RNA) where: Base-Base interactions energy: -728.734 where: short stacking energy: -300.664 Base-Backbone interact. energy: -1.301 local terms energy: -308.846521 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -64.452 flat angles C4'-P-C4' energy: -65.796 flat angles P-C4'-P energy: -43.546 tors. eta vs tors. theta energy: -85.010 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1036.127386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.127386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.028911 (E_RNA) where: Base-Base interactions energy: -738.251 where: short stacking energy: -309.096 Base-Backbone interact. energy: -0.899 local terms energy: -297.879273 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -62.867 flat angles P-C4'-P energy: -46.852 tors. eta vs tors. theta energy: -87.245 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -988.704164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.704164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.991820 (E_RNA) where: Base-Base interactions energy: -692.140 where: short stacking energy: -288.718 Base-Backbone interact. energy: -1.284 local terms energy: -295.568299 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -46.026 tors. eta vs tors. theta energy: -80.190 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -912.717998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.717998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.381327 (E_RNA) where: Base-Base interactions energy: -651.232 where: short stacking energy: -263.601 Base-Backbone interact. energy: -1.758 local terms energy: -260.391562 where: bonds (distance) C4'-P energy: -56.244 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -73.699 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -966.267589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.267589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.391160 (E_RNA) where: Base-Base interactions energy: -699.599 where: short stacking energy: -301.315 Base-Backbone interact. energy: -1.160 local terms energy: -266.632267 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -45.799 tors. eta vs tors. theta energy: -91.614 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -798.080835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.080835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.695091 (E_RNA) where: Base-Base interactions energy: -550.758 where: short stacking energy: -231.897 Base-Backbone interact. energy: 0.094 local terms energy: -248.031512 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -54.373 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -63.664 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -835.106316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.106316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.399566 (E_RNA) where: Base-Base interactions energy: -595.220 where: short stacking energy: -254.893 Base-Backbone interact. energy: -0.914 local terms energy: -240.265405 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -68.942 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -602.392763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.392763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.563468 (E_RNA) where: Base-Base interactions energy: -415.999 where: short stacking energy: -156.598 Base-Backbone interact. energy: 2.196 local terms energy: -195.759934 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 7.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1077.930263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.930263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.375156 (E_RNA) where: Base-Base interactions energy: -764.990 where: short stacking energy: -297.157 Base-Backbone interact. energy: -0.672 local terms energy: -312.713522 where: bonds (distance) C4'-P energy: -55.736 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -66.475 flat angles P-C4'-P energy: -43.554 tors. eta vs tors. theta energy: -94.798 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1061.209125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.209125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.470322 (E_RNA) where: Base-Base interactions energy: -746.236 where: short stacking energy: -304.373 Base-Backbone interact. energy: 0.733 local terms energy: -316.967718 where: bonds (distance) C4'-P energy: -61.333 bonds (distance) P-C4' energy: -59.591 flat angles C4'-P-C4' energy: -68.133 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -90.805 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1045.775329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.775329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.027963 (E_RNA) where: Base-Base interactions energy: -739.947 where: short stacking energy: -289.238 Base-Backbone interact. energy: -0.586 local terms energy: -305.494999 where: bonds (distance) C4'-P energy: -60.017 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -63.031 flat angles P-C4'-P energy: -45.171 tors. eta vs tors. theta energy: -81.644 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1026.407962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.407962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.026586 (E_RNA) where: Base-Base interactions energy: -728.846 where: short stacking energy: -308.062 Base-Backbone interact. energy: -0.075 local terms energy: -298.106102 where: bonds (distance) C4'-P energy: -63.367 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -89.060 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -960.769279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.769279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.940862 (E_RNA) where: Base-Base interactions energy: -685.962 where: short stacking energy: -276.735 Base-Backbone interact. energy: -0.765 local terms energy: -274.213869 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -43.922 tors. eta vs tors. theta energy: -76.526 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -980.676539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.676539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.196601 (E_RNA) where: Base-Base interactions energy: -694.498 where: short stacking energy: -280.759 Base-Backbone interact. energy: -0.984 local terms energy: -285.715221 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -56.475 flat angles C4'-P-C4' energy: -61.887 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -82.946 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -983.812452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.812452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.396190 (E_RNA) where: Base-Base interactions energy: -698.333 where: short stacking energy: -286.578 Base-Backbone interact. energy: -0.041 local terms energy: -286.021786 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -58.997 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -47.791 tors. eta vs tors. theta energy: -89.788 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -819.998542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.998542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.349913 (E_RNA) where: Base-Base interactions energy: -581.775 where: short stacking energy: -241.314 Base-Backbone interact. energy: 0.983 local terms energy: -239.557601 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -56.967 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -62.878 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -823.363875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.363875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.808656 (E_RNA) where: Base-Base interactions energy: -562.221 where: short stacking energy: -234.189 Base-Backbone interact. energy: -0.544 local terms energy: -262.043369 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -68.847 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -628.655226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.655226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.022408 (E_RNA) where: Base-Base interactions energy: -424.037 where: short stacking energy: -174.031 Base-Backbone interact. energy: 0.927 local terms energy: -211.911836 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1089.642747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.642747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.869072 (E_RNA) where: Base-Base interactions energy: -789.593 where: short stacking energy: -312.829 Base-Backbone interact. energy: -0.982 local terms energy: -299.294086 where: bonds (distance) C4'-P energy: -54.988 bonds (distance) P-C4' energy: -54.729 flat angles C4'-P-C4' energy: -64.607 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -90.874 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1059.241291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.241291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.846073 (E_RNA) where: Base-Base interactions energy: -753.599 where: short stacking energy: -312.044 Base-Backbone interact. energy: 1.815 local terms energy: -308.061838 where: bonds (distance) C4'-P energy: -56.704 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -66.386 flat angles P-C4'-P energy: -50.059 tors. eta vs tors. theta energy: -86.558 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1032.126233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.126233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.414789 (E_RNA) where: Base-Base interactions energy: -730.236 where: short stacking energy: -307.974 Base-Backbone interact. energy: -1.970 local terms energy: -300.209380 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -59.416 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -90.946 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -995.317058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.317058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.272596 (E_RNA) where: Base-Base interactions energy: -699.754 where: short stacking energy: -288.596 Base-Backbone interact. energy: -2.574 local terms energy: -293.944465 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -60.605 flat angles C4'-P-C4' energy: -64.429 flat angles P-C4'-P energy: -47.201 tors. eta vs tors. theta energy: -79.765 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -990.470342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.470342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.305959 (E_RNA) where: Base-Base interactions energy: -694.392 where: short stacking energy: -287.545 Base-Backbone interact. energy: -0.522 local terms energy: -296.391886 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -58.691 flat angles P-C4'-P energy: -44.803 tors. eta vs tors. theta energy: -88.688 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -958.597002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.597002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.303251 (E_RNA) where: Base-Base interactions energy: -672.404 where: short stacking energy: -271.683 Base-Backbone interact. energy: -1.034 local terms energy: -285.865687 where: bonds (distance) C4'-P energy: -55.938 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -44.735 tors. eta vs tors. theta energy: -78.246 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -977.054977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.054977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.024144 (E_RNA) where: Base-Base interactions energy: -695.496 where: short stacking energy: -300.941 Base-Backbone interact. energy: 1.875 local terms energy: -284.402782 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -61.221 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -91.927 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -825.142795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.142795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.896029 (E_RNA) where: Base-Base interactions energy: -567.560 where: short stacking energy: -236.468 Base-Backbone interact. energy: -2.051 local terms energy: -256.285502 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -62.355 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -815.646222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.646222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.493767 (E_RNA) where: Base-Base interactions energy: -592.540 where: short stacking energy: -229.705 Base-Backbone interact. energy: 1.229 local terms energy: -225.182957 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -65.599 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -638.117110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.117110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.226734 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -182.937 Base-Backbone interact. energy: 0.342 local terms energy: -210.424351 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1087.559770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.559770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.125332 (E_RNA) where: Base-Base interactions energy: -776.793 where: short stacking energy: -299.911 Base-Backbone interact. energy: -0.392 local terms energy: -310.940143 where: bonds (distance) C4'-P energy: -56.514 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -59.991 flat angles P-C4'-P energy: -50.475 tors. eta vs tors. theta energy: -91.364 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1053.836572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.836572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.067586 (E_RNA) where: Base-Base interactions energy: -752.051 where: short stacking energy: -307.826 Base-Backbone interact. energy: -0.691 local terms energy: -301.326212 where: bonds (distance) C4'-P energy: -55.458 bonds (distance) P-C4' energy: -57.132 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -83.505 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1037.526871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.526871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.104371 (E_RNA) where: Base-Base interactions energy: -731.757 where: short stacking energy: -288.940 Base-Backbone interact. energy: -1.264 local terms energy: -305.083560 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -59.661 flat angles C4'-P-C4' energy: -66.195 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -95.378 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -976.353872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.353872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.040807 (E_RNA) where: Base-Base interactions energy: -686.161 where: short stacking energy: -293.591 Base-Backbone interact. energy: -2.069 local terms energy: -288.811079 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -46.057 tors. eta vs tors. theta energy: -81.957 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -956.547093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.547093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.876242 (E_RNA) where: Base-Base interactions energy: -685.005 where: short stacking energy: -264.141 Base-Backbone interact. energy: -0.397 local terms energy: -271.473790 where: bonds (distance) C4'-P energy: -58.448 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -72.493 Dist. restrs. and SS energy: 0.329 (S_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: 362 Temperature: 1.150000 Total energy: -973.523409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.523409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.056257 (E_RNA) where: Base-Base interactions energy: -692.698 where: short stacking energy: -291.636 Base-Backbone interact. energy: -1.773 local terms energy: -279.584932 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -91.627 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -970.152335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.152335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.834484 (E_RNA) where: Base-Base interactions energy: -684.298 where: short stacking energy: -297.798 Base-Backbone interact. energy: 0.363 local terms energy: -287.900341 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -59.893 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -86.637 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -820.415210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.415210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.726736 (E_RNA) where: Base-Base interactions energy: -582.702 where: short stacking energy: -228.432 Base-Backbone interact. energy: -0.241 local terms energy: -237.784315 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -58.795 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -836.771534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.771534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.949622 (E_RNA) where: Base-Base interactions energy: -607.482 where: short stacking energy: -233.035 Base-Backbone interact. energy: 1.763 local terms energy: -232.230637 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -61.275 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -626.726120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.726120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.871965 (E_RNA) where: Base-Base interactions energy: -433.471 where: short stacking energy: -177.773 Base-Backbone interact. energy: -1.810 local terms energy: -192.591594 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -53.437 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1087.562713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.562713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.027453 (E_RNA) where: Base-Base interactions energy: -766.303 where: short stacking energy: -334.363 Base-Backbone interact. energy: -0.516 local terms energy: -321.208328 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -56.293 flat angles C4'-P-C4' energy: -67.458 flat angles P-C4'-P energy: -52.044 tors. eta vs tors. theta energy: -93.637 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1055.295173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.295173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.865930 (E_RNA) where: Base-Base interactions energy: -752.384 where: short stacking energy: -318.679 Base-Backbone interact. energy: -0.801 local terms energy: -302.680847 where: bonds (distance) C4'-P energy: -56.115 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -44.401 tors. eta vs tors. theta energy: -88.852 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1049.192641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.192641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.256029 (E_RNA) where: Base-Base interactions energy: -738.352 where: short stacking energy: -305.135 Base-Backbone interact. energy: -0.747 local terms energy: -311.157813 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -61.154 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -47.370 tors. eta vs tors. theta energy: -93.956 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -984.685276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.685276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.052902 (E_RNA) where: Base-Base interactions energy: -693.146 where: short stacking energy: -297.495 Base-Backbone interact. energy: -1.752 local terms energy: -290.155360 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -60.476 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -88.393 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -957.487790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.487790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.259003 (E_RNA) where: Base-Base interactions energy: -684.722 where: short stacking energy: -289.394 Base-Backbone interact. energy: -0.505 local terms energy: -273.032097 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -85.587 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -995.183895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.183895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.528311 (E_RNA) where: Base-Base interactions energy: -707.916 where: short stacking energy: -293.404 Base-Backbone interact. energy: -0.573 local terms energy: -287.039607 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -59.172 flat angles P-C4'-P energy: -49.650 tors. eta vs tors. theta energy: -81.703 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -938.968666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.968666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.214251 (E_RNA) where: Base-Base interactions energy: -662.943 where: short stacking energy: -261.139 Base-Backbone interact. energy: -0.381 local terms energy: -275.889902 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -59.408 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -77.275 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -826.783215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.783215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.850887 (E_RNA) where: Base-Base interactions energy: -616.656 where: short stacking energy: -231.129 Base-Backbone interact. energy: -0.869 local terms energy: -210.325292 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -60.821 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -779.241206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.241206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.522370 (E_RNA) where: Base-Base interactions energy: -562.648 where: short stacking energy: -223.856 Base-Backbone interact. energy: -1.015 local terms energy: -215.859921 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -59.302 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -666.394757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.394757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.264374 (E_RNA) where: Base-Base interactions energy: -453.341 where: short stacking energy: -176.775 Base-Backbone interact. energy: -2.044 local terms energy: -212.879580 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1080.486889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.486889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.656217 (E_RNA) where: Base-Base interactions energy: -767.894 where: short stacking energy: -311.146 Base-Backbone interact. energy: -0.907 local terms energy: -311.855316 where: bonds (distance) C4'-P energy: -57.937 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -66.299 flat angles P-C4'-P energy: -48.328 tors. eta vs tors. theta energy: -91.653 Dist. restrs. and SS energy: 0.169 (S_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: 364 Temperature: 0.950000 Total energy: -1067.343788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.343788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.699990 (E_RNA) where: Base-Base interactions energy: -757.438 where: short stacking energy: -314.660 Base-Backbone interact. energy: 0.372 local terms energy: -310.634331 where: bonds (distance) C4'-P energy: -59.407 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -60.423 flat angles P-C4'-P energy: -43.377 tors. eta vs tors. theta energy: -92.031 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1046.991442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.991442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.466118 (E_RNA) where: Base-Base interactions energy: -745.521 where: short stacking energy: -318.260 Base-Backbone interact. energy: -0.846 local terms energy: -301.098986 where: bonds (distance) C4'-P energy: -57.011 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -100.702 Dist. restrs. and SS energy: 0.475 (S_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: 364 Temperature: 1.050000 Total energy: -970.339010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.339010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.742761 (E_RNA) where: Base-Base interactions energy: -683.373 where: short stacking energy: -272.495 Base-Backbone interact. energy: 4.289 local terms energy: -291.658353 where: bonds (distance) C4'-P energy: -59.919 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -78.014 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1012.136771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.136771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.576779 (E_RNA) where: Base-Base interactions energy: -730.221 where: short stacking energy: -294.558 Base-Backbone interact. energy: -0.395 local terms energy: -283.961053 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -58.104 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -86.772 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -963.299091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.299091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.643435 (E_RNA) where: Base-Base interactions energy: -677.217 where: short stacking energy: -272.297 Base-Backbone interact. energy: -0.803 local terms energy: -285.623626 where: bonds (distance) C4'-P energy: -53.924 bonds (distance) P-C4' energy: -54.220 flat angles C4'-P-C4' energy: -59.980 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -83.259 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -951.504159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.504159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.754076 (E_RNA) where: Base-Base interactions energy: -678.084 where: short stacking energy: -275.862 Base-Backbone interact. energy: 0.590 local terms energy: -274.259801 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -83.527 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -882.208476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.208476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.601595 (E_RNA) where: Base-Base interactions energy: -628.915 where: short stacking energy: -253.712 Base-Backbone interact. energy: 1.557 local terms energy: -257.243271 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -69.678 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -816.556857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.556857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.932987 (E_RNA) where: Base-Base interactions energy: -562.261 where: short stacking energy: -237.842 Base-Backbone interact. energy: -1.179 local terms energy: -253.492740 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -64.789 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -667.546845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.546845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.192308 (E_RNA) where: Base-Base interactions energy: -462.691 where: short stacking energy: -199.888 Base-Backbone interact. energy: 1.804 local terms energy: -212.305284 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1085.204173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.204173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.322842 (E_RNA) where: Base-Base interactions energy: -757.865 where: short stacking energy: -325.715 Base-Backbone interact. energy: -1.186 local terms energy: -326.271977 where: bonds (distance) C4'-P energy: -61.797 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -65.078 flat angles P-C4'-P energy: -49.354 tors. eta vs tors. theta energy: -94.674 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1069.630556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.630556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.480702 (E_RNA) where: Base-Base interactions energy: -750.760 where: short stacking energy: -311.637 Base-Backbone interact. energy: -0.057 local terms energy: -319.663973 where: bonds (distance) C4'-P energy: -51.220 bonds (distance) P-C4' energy: -59.803 flat angles C4'-P-C4' energy: -62.461 flat angles P-C4'-P energy: -48.802 tors. eta vs tors. theta energy: -97.378 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1044.424126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.424126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.511510 (E_RNA) where: Base-Base interactions energy: -751.198 where: short stacking energy: -300.438 Base-Backbone interact. energy: 0.845 local terms energy: -294.158209 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -69.650 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -85.144 Dist. restrs. and SS energy: 0.087 (S_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: 365 Temperature: 1.050000 Total energy: -1026.066710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.066710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.680551 (E_RNA) where: Base-Base interactions energy: -725.010 where: short stacking energy: -306.565 Base-Backbone interact. energy: -1.022 local terms energy: -301.648373 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -45.663 tors. eta vs tors. theta energy: -92.534 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -949.268919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.268919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.651450 (E_RNA) where: Base-Base interactions energy: -676.539 where: short stacking energy: -271.881 Base-Backbone interact. energy: -2.585 local terms energy: -270.527001 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -77.011 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1003.195008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.195008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.547826 (E_RNA) where: Base-Base interactions energy: -704.052 where: short stacking energy: -294.198 Base-Backbone interact. energy: -1.490 local terms energy: -298.005746 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -61.026 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -90.929 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -976.449538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.449538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.980582 (E_RNA) where: Base-Base interactions energy: -695.243 where: short stacking energy: -286.233 Base-Backbone interact. energy: -0.685 local terms energy: -281.052361 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -65.963 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -80.924 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -829.025886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.025886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.606427 (E_RNA) where: Base-Base interactions energy: -579.266 where: short stacking energy: -240.341 Base-Backbone interact. energy: -0.333 local terms energy: -250.007922 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -70.363 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -807.883397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.883397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.007751 (E_RNA) where: Base-Base interactions energy: -569.280 where: short stacking energy: -220.833 Base-Backbone interact. energy: -0.613 local terms energy: -239.114509 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -62.945 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -620.839445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.839445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.769020 (E_RNA) where: Base-Base interactions energy: -434.318 where: short stacking energy: -164.170 Base-Backbone interact. energy: 0.887 local terms energy: -197.337558 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 9.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1073.010688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.010688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.220117 (E_RNA) where: Base-Base interactions energy: -752.965 where: short stacking energy: -321.240 Base-Backbone interact. energy: -0.902 local terms energy: -319.353371 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -66.756 flat angles P-C4'-P energy: -46.059 tors. eta vs tors. theta energy: -99.698 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1077.374167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.374167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.039969 (E_RNA) where: Base-Base interactions energy: -762.965 where: short stacking energy: -313.650 Base-Backbone interact. energy: 2.423 local terms energy: -317.497923 where: bonds (distance) C4'-P energy: -52.948 bonds (distance) P-C4' energy: -57.538 flat angles C4'-P-C4' energy: -66.582 flat angles P-C4'-P energy: -46.043 tors. eta vs tors. theta energy: -94.387 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1049.241081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.241081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.488751 (E_RNA) where: Base-Base interactions energy: -748.810 where: short stacking energy: -303.235 Base-Backbone interact. energy: -0.327 local terms energy: -300.352520 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -42.892 tors. eta vs tors. theta energy: -93.447 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1053.000750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.000750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.058759 (E_RNA) where: Base-Base interactions energy: -742.141 where: short stacking energy: -314.090 Base-Backbone interact. energy: -0.376 local terms energy: -310.541379 where: bonds (distance) C4'-P energy: -56.230 bonds (distance) P-C4' energy: -54.940 flat angles C4'-P-C4' energy: -66.131 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -90.071 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1021.405571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.405571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.091953 (E_RNA) where: Base-Base interactions energy: -737.818 where: short stacking energy: -309.549 Base-Backbone interact. energy: -0.816 local terms energy: -283.457397 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -53.860 flat angles C4'-P-C4' energy: -60.954 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -86.113 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -930.220335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.220335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.436964 (E_RNA) where: Base-Base interactions energy: -660.817 where: short stacking energy: -268.169 Base-Backbone interact. energy: 2.473 local terms energy: -272.093067 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -59.720 flat angles C4'-P-C4' energy: -57.948 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -73.537 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -955.798987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.798987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.067782 (E_RNA) where: Base-Base interactions energy: -685.279 where: short stacking energy: -296.328 Base-Backbone interact. energy: 1.383 local terms energy: -272.171476 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -44.352 tors. eta vs tors. theta energy: -89.510 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -867.902607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.902607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.631594 (E_RNA) where: Base-Base interactions energy: -601.187 where: short stacking energy: -247.027 Base-Backbone interact. energy: -0.850 local terms energy: -266.595067 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -70.069 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -789.715464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.715464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.589024 (E_RNA) where: Base-Base interactions energy: -574.648 where: short stacking energy: -227.566 Base-Backbone interact. energy: -0.055 local terms energy: -217.885708 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -628.734937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.734937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.261470 (E_RNA) where: Base-Base interactions energy: -447.532 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.614 local terms energy: -183.115116 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1071.671806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.671806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.191622 (E_RNA) where: Base-Base interactions energy: -749.746 where: short stacking energy: -320.476 Base-Backbone interact. energy: -0.261 local terms energy: -322.184040 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -60.015 flat angles C4'-P-C4' energy: -64.273 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -101.208 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1061.473936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.473936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.381094 (E_RNA) where: Base-Base interactions energy: -754.998 where: short stacking energy: -304.062 Base-Backbone interact. energy: -0.641 local terms energy: -306.742199 where: bonds (distance) C4'-P energy: -55.109 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -61.770 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -94.596 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1030.203952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.203952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.296376 (E_RNA) where: Base-Base interactions energy: -733.552 where: short stacking energy: -307.104 Base-Backbone interact. energy: -0.893 local terms energy: -296.850542 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -61.710 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -96.462 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1018.753876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.753876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.020921 (E_RNA) where: Base-Base interactions energy: -711.974 where: short stacking energy: -303.415 Base-Backbone interact. energy: -0.790 local terms energy: -306.256930 where: bonds (distance) C4'-P energy: -59.759 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -64.587 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -90.330 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -999.307267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.307267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.181360 (E_RNA) where: Base-Base interactions energy: -724.744 where: short stacking energy: -299.512 Base-Backbone interact. energy: 2.317 local terms energy: -277.754821 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -61.864 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -85.108 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -963.083282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.083282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.669137 (E_RNA) where: Base-Base interactions energy: -674.023 where: short stacking energy: -285.452 Base-Backbone interact. energy: 1.588 local terms energy: -292.234211 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -61.112 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -87.803 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -909.347442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.347442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.664213 (E_RNA) where: Base-Base interactions energy: -629.883 where: short stacking energy: -266.434 Base-Backbone interact. energy: -1.804 local terms energy: -278.977096 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -66.852 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -77.828 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -828.413891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.413891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.700451 (E_RNA) where: Base-Base interactions energy: -599.387 where: short stacking energy: -239.918 Base-Backbone interact. energy: 0.874 local terms energy: -231.187252 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -70.186 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -787.737720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.737720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.720276 (E_RNA) where: Base-Base interactions energy: -565.710 where: short stacking energy: -238.919 Base-Backbone interact. energy: -1.554 local terms energy: -223.456356 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -54.544 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -678.971038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.971038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.316489 (E_RNA) where: Base-Base interactions energy: -462.658 where: short stacking energy: -177.907 Base-Backbone interact. energy: 3.660 local terms energy: -221.318800 where: bonds (distance) C4'-P energy: -53.594 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1078.968946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.968946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.247663 (E_RNA) where: Base-Base interactions energy: -749.413 where: short stacking energy: -319.271 Base-Backbone interact. energy: -0.583 local terms energy: -330.251761 where: bonds (distance) C4'-P energy: -59.024 bonds (distance) P-C4' energy: -60.844 flat angles C4'-P-C4' energy: -66.154 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -100.779 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1062.212871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.212871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.759129 (E_RNA) where: Base-Base interactions energy: -758.703 where: short stacking energy: -307.407 Base-Backbone interact. energy: -0.007 local terms energy: -304.048629 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -63.089 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -90.657 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1037.195391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.195391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.009612 (E_RNA) where: Base-Base interactions energy: -721.412 where: short stacking energy: -296.635 Base-Backbone interact. energy: -0.738 local terms energy: -315.859203 where: bonds (distance) C4'-P energy: -56.229 bonds (distance) P-C4' energy: -58.917 flat angles C4'-P-C4' energy: -66.101 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -88.593 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1034.522798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.522798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.924746 (E_RNA) where: Base-Base interactions energy: -712.692 where: short stacking energy: -292.515 Base-Backbone interact. energy: -1.638 local terms energy: -320.595209 where: bonds (distance) C4'-P energy: -58.837 bonds (distance) P-C4' energy: -59.808 flat angles C4'-P-C4' energy: -62.679 flat angles P-C4'-P energy: -41.901 tors. eta vs tors. theta energy: -97.371 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -981.635483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.635483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.375689 (E_RNA) where: Base-Base interactions energy: -696.887 where: short stacking energy: -290.672 Base-Backbone interact. energy: -0.384 local terms energy: -285.105178 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -57.184 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -42.687 tors. eta vs tors. theta energy: -88.902 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -990.466909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.466909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.886543 (E_RNA) where: Base-Base interactions energy: -696.575 where: short stacking energy: -275.518 Base-Backbone interact. energy: -1.201 local terms energy: -293.109821 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -58.773 flat angles C4'-P-C4' energy: -66.872 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -79.567 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -905.665237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.665237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.894030 (E_RNA) where: Base-Base interactions energy: -642.528 where: short stacking energy: -259.290 Base-Backbone interact. energy: -1.694 local terms energy: -261.671668 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -62.159 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -74.346 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -892.374505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.374505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.336413 (E_RNA) where: Base-Base interactions energy: -640.965 where: short stacking energy: -261.655 Base-Backbone interact. energy: -1.056 local terms energy: -251.315629 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -82.783 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -781.827317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.827317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.216090 (E_RNA) where: Base-Base interactions energy: -564.789 where: short stacking energy: -219.541 Base-Backbone interact. energy: -0.818 local terms energy: -216.609189 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -58.376 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -717.375297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.375297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.454631 (E_RNA) where: Base-Base interactions energy: -511.908 where: short stacking energy: -209.412 Base-Backbone interact. energy: -0.870 local terms energy: -208.677317 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1079.058359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.058359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.261162 (E_RNA) where: Base-Base interactions energy: -760.439 where: short stacking energy: -326.707 Base-Backbone interact. energy: -0.058 local terms energy: -318.764112 where: bonds (distance) C4'-P energy: -61.007 bonds (distance) P-C4' energy: -58.659 flat angles C4'-P-C4' energy: -62.693 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -97.491 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1049.463254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.463254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.658599 (E_RNA) where: Base-Base interactions energy: -746.151 where: short stacking energy: -308.311 Base-Backbone interact. energy: -0.457 local terms energy: -303.050186 where: bonds (distance) C4'-P energy: -60.610 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -62.168 flat angles P-C4'-P energy: -45.828 tors. eta vs tors. theta energy: -90.676 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1059.931889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.931889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.318231 (E_RNA) where: Base-Base interactions energy: -758.112 where: short stacking energy: -306.114 Base-Backbone interact. energy: -0.555 local terms energy: -301.650618 where: bonds (distance) C4'-P energy: -52.011 bonds (distance) P-C4' energy: -60.628 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -91.423 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1023.561167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.561167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.773518 (E_RNA) where: Base-Base interactions energy: -723.064 where: short stacking energy: -326.239 Base-Backbone interact. energy: -0.274 local terms energy: -300.435692 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -99.727 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -988.202222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.202222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.559797 (E_RNA) where: Base-Base interactions energy: -708.279 where: short stacking energy: -297.365 Base-Backbone interact. energy: -1.330 local terms energy: -278.950501 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -89.638 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -984.954064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.954064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.640243 (E_RNA) where: Base-Base interactions energy: -704.391 where: short stacking energy: -306.300 Base-Backbone interact. energy: -0.554 local terms energy: -280.695004 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -65.542 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -85.741 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -911.173714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.173714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.647174 (E_RNA) where: Base-Base interactions energy: -633.672 where: short stacking energy: -264.602 Base-Backbone interact. energy: 0.908 local terms energy: -278.882924 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -64.448 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -76.235 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -915.778515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.778515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.855908 (E_RNA) where: Base-Base interactions energy: -639.699 where: short stacking energy: -253.137 Base-Backbone interact. energy: -0.422 local terms energy: -276.734559 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -83.321 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -811.428350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.428350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.490945 (E_RNA) where: Base-Base interactions energy: -573.177 where: short stacking energy: -244.459 Base-Backbone interact. energy: 0.010 local terms energy: -239.323905 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -71.034 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -677.741024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.741024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.911204 (E_RNA) where: Base-Base interactions energy: -467.568 where: short stacking energy: -200.825 Base-Backbone interact. energy: 0.164 local terms energy: -215.507171 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1075.372518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.372518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.419998 (E_RNA) where: Base-Base interactions energy: -762.095 where: short stacking energy: -314.665 Base-Backbone interact. energy: -1.618 local terms energy: -312.706741 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -66.062 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -45.410 tors. eta vs tors. theta energy: -101.837 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1047.857893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.857893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.489835 (E_RNA) where: Base-Base interactions energy: -734.640 where: short stacking energy: -306.024 Base-Backbone interact. energy: -0.466 local terms energy: -313.384157 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -60.287 flat angles C4'-P-C4' energy: -65.633 flat angles P-C4'-P energy: -45.245 tors. eta vs tors. theta energy: -86.429 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1043.578938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.578938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.737558 (E_RNA) where: Base-Base interactions energy: -729.151 where: short stacking energy: -301.219 Base-Backbone interact. energy: -0.307 local terms energy: -314.279004 where: bonds (distance) C4'-P energy: -60.480 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -63.008 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -92.682 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1036.810521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.810521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.947193 (E_RNA) where: Base-Base interactions energy: -746.649 where: short stacking energy: -318.559 Base-Backbone interact. energy: -0.304 local terms energy: -289.994915 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -61.764 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -97.248 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -978.634636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.634636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.310004 (E_RNA) where: Base-Base interactions energy: -681.824 where: short stacking energy: -292.251 Base-Backbone interact. energy: -0.501 local terms energy: -296.984604 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -65.581 flat angles P-C4'-P energy: -41.208 tors. eta vs tors. theta energy: -90.422 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -994.575823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.575823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.955074 (E_RNA) where: Base-Base interactions energy: -702.909 where: short stacking energy: -290.184 Base-Backbone interact. energy: -0.830 local terms energy: -291.216185 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -66.155 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -84.648 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -936.030989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.030989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.706375 (E_RNA) where: Base-Base interactions energy: -666.542 where: short stacking energy: -282.511 Base-Backbone interact. energy: 2.125 local terms energy: -272.289411 where: bonds (distance) C4'-P energy: -51.427 bonds (distance) P-C4' energy: -56.627 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -75.129 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -885.852206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.852206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.950760 (E_RNA) where: Base-Base interactions energy: -652.441 where: short stacking energy: -273.351 Base-Backbone interact. energy: -1.149 local terms energy: -232.360842 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -76.946 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -723.097124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.097124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.209315 (E_RNA) where: Base-Base interactions energy: -504.633 where: short stacking energy: -213.019 Base-Backbone interact. energy: -1.197 local terms energy: -224.378863 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -753.571557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.571557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.529459 (E_RNA) where: Base-Base interactions energy: -512.226 where: short stacking energy: -200.735 Base-Backbone interact. energy: 0.390 local terms energy: -242.694001 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1085.246483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.246483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.894958 (E_RNA) where: Base-Base interactions energy: -773.718 where: short stacking energy: -332.495 Base-Backbone interact. energy: -1.372 local terms energy: -310.805086 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -62.380 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -99.312 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1069.497655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.497655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.302890 (E_RNA) where: Base-Base interactions energy: -756.755 where: short stacking energy: -314.220 Base-Backbone interact. energy: 0.045 local terms energy: -313.592143 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -59.037 flat angles C4'-P-C4' energy: -63.259 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -92.244 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1031.100044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.100044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.445491 (E_RNA) where: Base-Base interactions energy: -720.205 where: short stacking energy: -299.843 Base-Backbone interact. energy: -0.703 local terms energy: -310.537266 where: bonds (distance) C4'-P energy: -54.287 bonds (distance) P-C4' energy: -57.542 flat angles C4'-P-C4' energy: -69.793 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -89.924 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -999.643935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.643935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.348641 (E_RNA) where: Base-Base interactions energy: -711.762 where: short stacking energy: -293.673 Base-Backbone interact. energy: -0.650 local terms energy: -287.936433 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -65.466 flat angles P-C4'-P energy: -44.973 tors. eta vs tors. theta energy: -85.347 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -993.625581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.625581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.291681 (E_RNA) where: Base-Base interactions energy: -693.509 where: short stacking energy: -285.366 Base-Backbone interact. energy: -0.734 local terms energy: -300.048792 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -53.137 flat angles C4'-P-C4' energy: -59.597 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -86.044 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -976.871850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.871850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.560117 (E_RNA) where: Base-Base interactions energy: -697.748 where: short stacking energy: -292.417 Base-Backbone interact. energy: -0.196 local terms energy: -279.616404 where: bonds (distance) C4'-P energy: -54.708 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -63.778 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -83.604 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -915.789242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.789242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.190269 (E_RNA) where: Base-Base interactions energy: -651.361 where: short stacking energy: -270.216 Base-Backbone interact. energy: -1.586 local terms energy: -263.243103 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -76.006 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -903.376621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.376621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.919874 (E_RNA) where: Base-Base interactions energy: -643.041 where: short stacking energy: -265.158 Base-Backbone interact. energy: -0.583 local terms energy: -260.295584 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -64.293 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -72.371 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -706.231093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.231093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.122349 (E_RNA) where: Base-Base interactions energy: -503.489 where: short stacking energy: -201.999 Base-Backbone interact. energy: -1.501 local terms energy: -206.132262 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -810.596105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.596105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.072675 (E_RNA) where: Base-Base interactions energy: -590.612 where: short stacking energy: -223.002 Base-Backbone interact. energy: -0.027 local terms energy: -220.433226 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1082.386868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.386868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.961857 (E_RNA) where: Base-Base interactions energy: -754.151 where: short stacking energy: -318.101 Base-Backbone interact. energy: -0.932 local terms energy: -327.878224 where: bonds (distance) C4'-P energy: -58.942 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -67.291 flat angles P-C4'-P energy: -48.478 tors. eta vs tors. theta energy: -95.270 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1069.293161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.293161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.450901 (E_RNA) where: Base-Base interactions energy: -756.450 where: short stacking energy: -314.247 Base-Backbone interact. energy: -2.344 local terms energy: -310.656560 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -58.669 flat angles C4'-P-C4' energy: -62.379 flat angles P-C4'-P energy: -43.681 tors. eta vs tors. theta energy: -94.863 Dist. restrs. and SS energy: 0.158 (S_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: 372 Temperature: 1.000000 Total energy: -1030.240491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.240491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.804349 (E_RNA) where: Base-Base interactions energy: -732.216 where: short stacking energy: -303.342 Base-Backbone interact. energy: 0.454 local terms energy: -299.043011 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -63.315 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -93.372 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1004.961449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.961449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.552265 (E_RNA) where: Base-Base interactions energy: -714.839 where: short stacking energy: -309.664 Base-Backbone interact. energy: 1.113 local terms energy: -291.826237 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -84.205 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1003.609519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.609519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.168609 (E_RNA) where: Base-Base interactions energy: -701.740 where: short stacking energy: -291.829 Base-Backbone interact. energy: -0.311 local terms energy: -302.117775 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -57.061 flat angles C4'-P-C4' energy: -63.651 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -91.879 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -991.416354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.416354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.992523 (E_RNA) where: Base-Base interactions energy: -690.373 where: short stacking energy: -296.265 Base-Backbone interact. energy: -0.379 local terms energy: -301.239743 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -61.543 flat angles P-C4'-P energy: -48.254 tors. eta vs tors. theta energy: -89.806 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -939.948720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.948720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.706168 (E_RNA) where: Base-Base interactions energy: -662.394 where: short stacking energy: -262.287 Base-Backbone interact. energy: -1.136 local terms energy: -277.176708 where: bonds (distance) C4'-P energy: -54.430 bonds (distance) P-C4' energy: -58.612 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -78.999 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -897.193860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.193860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.946941 (E_RNA) where: Base-Base interactions energy: -649.163 where: short stacking energy: -260.552 Base-Backbone interact. energy: 1.264 local terms energy: -250.047735 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -75.731 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -807.540213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.540213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.715755 (E_RNA) where: Base-Base interactions energy: -582.519 where: short stacking energy: -240.541 Base-Backbone interact. energy: 0.567 local terms energy: -226.763960 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -62.198 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -696.895840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.895840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.162985 (E_RNA) where: Base-Base interactions energy: -503.768 where: short stacking energy: -207.127 Base-Backbone interact. energy: 0.156 local terms energy: -196.551037 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1084.891544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.891544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.742040 (E_RNA) where: Base-Base interactions energy: -751.887 where: short stacking energy: -332.186 Base-Backbone interact. energy: -0.462 local terms energy: -333.393894 where: bonds (distance) C4'-P energy: -59.655 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -65.044 flat angles P-C4'-P energy: -52.248 tors. eta vs tors. theta energy: -101.019 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1073.648379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.648379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.402261 (E_RNA) where: Base-Base interactions energy: -753.530 where: short stacking energy: -328.385 Base-Backbone interact. energy: -0.599 local terms energy: -320.273200 where: bonds (distance) C4'-P energy: -61.812 bonds (distance) P-C4' energy: -58.755 flat angles C4'-P-C4' energy: -63.433 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -97.568 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1036.774801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.774801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.303558 (E_RNA) where: Base-Base interactions energy: -740.722 where: short stacking energy: -297.587 Base-Backbone interact. energy: -0.319 local terms energy: -296.262409 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -57.326 flat angles C4'-P-C4' energy: -63.486 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -88.154 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1028.692495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.692495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.778238 (E_RNA) where: Base-Base interactions energy: -731.076 where: short stacking energy: -303.787 Base-Backbone interact. energy: 0.109 local terms energy: -297.811567 where: bonds (distance) C4'-P energy: -61.372 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -64.331 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -90.282 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -995.269136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.269136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.764131 (E_RNA) where: Base-Base interactions energy: -702.712 where: short stacking energy: -281.818 Base-Backbone interact. energy: -0.291 local terms energy: -292.760722 where: bonds (distance) C4'-P energy: -58.999 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -57.398 flat angles P-C4'-P energy: -43.862 tors. eta vs tors. theta energy: -80.835 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -980.617237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.617237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.582147 (E_RNA) where: Base-Base interactions energy: -688.140 where: short stacking energy: -283.047 Base-Backbone interact. energy: -1.130 local terms energy: -293.312395 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -59.040 flat angles C4'-P-C4' energy: -61.804 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -88.929 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -910.778612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.778612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.218225 (E_RNA) where: Base-Base interactions energy: -635.150 where: short stacking energy: -264.625 Base-Backbone interact. energy: -0.494 local terms energy: -275.574025 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -84.748 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -899.375920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.375920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.114755 (E_RNA) where: Base-Base interactions energy: -640.540 where: short stacking energy: -265.266 Base-Backbone interact. energy: 3.300 local terms energy: -262.874445 where: bonds (distance) C4'-P energy: -59.845 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -71.304 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -763.999264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.999264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.659546 (E_RNA) where: Base-Base interactions energy: -535.919 where: short stacking energy: -214.704 Base-Backbone interact. energy: -0.733 local terms energy: -228.007638 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -707.783378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.783378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.215767 (E_RNA) where: Base-Base interactions energy: -497.163 where: short stacking energy: -199.809 Base-Backbone interact. energy: -1.052 local terms energy: -214.001081 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1071.716365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.716365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.148419 (E_RNA) where: Base-Base interactions energy: -755.494 where: short stacking energy: -313.560 Base-Backbone interact. energy: -0.137 local terms energy: -316.517946 where: bonds (distance) C4'-P energy: -57.973 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -63.758 flat angles P-C4'-P energy: -44.025 tors. eta vs tors. theta energy: -95.145 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1096.193910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.193910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.564646 (E_RNA) where: Base-Base interactions energy: -773.739 where: short stacking energy: -315.265 Base-Backbone interact. energy: -2.011 local terms energy: -320.814209 where: bonds (distance) C4'-P energy: -60.936 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -60.975 flat angles P-C4'-P energy: -50.207 tors. eta vs tors. theta energy: -96.196 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1051.559449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.559449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.987224 (E_RNA) where: Base-Base interactions energy: -745.310 where: short stacking energy: -304.500 Base-Backbone interact. energy: -0.760 local terms energy: -306.917035 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -68.620 flat angles P-C4'-P energy: -48.309 tors. eta vs tors. theta energy: -87.870 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1047.501454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.501454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.046554 (E_RNA) where: Base-Base interactions energy: -735.463 where: short stacking energy: -323.088 Base-Backbone interact. energy: -0.265 local terms energy: -312.318123 where: bonds (distance) C4'-P energy: -58.372 bonds (distance) P-C4' energy: -64.606 flat angles C4'-P-C4' energy: -60.537 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -95.489 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1007.267043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.267043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.727331 (E_RNA) where: Base-Base interactions energy: -713.303 where: short stacking energy: -280.186 Base-Backbone interact. energy: -1.597 local terms energy: -292.827371 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -63.726 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -84.404 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -947.594538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.594538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.828011 (E_RNA) where: Base-Base interactions energy: -664.580 where: short stacking energy: -263.657 Base-Backbone interact. energy: -0.194 local terms energy: -284.053794 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -59.745 flat angles P-C4'-P energy: -42.124 tors. eta vs tors. theta energy: -81.774 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -901.540631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.540631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.180312 (E_RNA) where: Base-Base interactions energy: -654.026 where: short stacking energy: -254.637 Base-Backbone interact. energy: -0.344 local terms energy: -247.810575 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -67.739 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -872.163263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.163263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.531540 (E_RNA) where: Base-Base interactions energy: -633.812 where: short stacking energy: -248.485 Base-Backbone interact. energy: 0.203 local terms energy: -240.922762 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -67.530 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -765.024870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.024870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.770676 (E_RNA) where: Base-Base interactions energy: -540.320 where: short stacking energy: -196.642 Base-Backbone interact. energy: 4.223 local terms energy: -229.673550 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -693.790791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.790791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.863420 (E_RNA) where: Base-Base interactions energy: -478.291 where: short stacking energy: -221.202 Base-Backbone interact. energy: -1.080 local terms energy: -220.491893 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -53.662 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1090.367930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.367930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.119457 (E_RNA) where: Base-Base interactions energy: -757.256 where: short stacking energy: -323.097 Base-Backbone interact. energy: -0.211 local terms energy: -333.653042 where: bonds (distance) C4'-P energy: -57.804 bonds (distance) P-C4' energy: -60.557 flat angles C4'-P-C4' energy: -67.576 flat angles P-C4'-P energy: -53.899 tors. eta vs tors. theta energy: -93.817 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1068.871027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.871027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.806299 (E_RNA) where: Base-Base interactions energy: -761.547 where: short stacking energy: -302.814 Base-Backbone interact. energy: -0.365 local terms energy: -308.894309 where: bonds (distance) C4'-P energy: -56.615 bonds (distance) P-C4' energy: -55.079 flat angles C4'-P-C4' energy: -61.588 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -97.401 Dist. restrs. and SS energy: 1.935 (S_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: 375 Temperature: 1.000000 Total energy: -1070.575741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.575741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.308156 (E_RNA) where: Base-Base interactions energy: -748.231 where: short stacking energy: -307.630 Base-Backbone interact. energy: -0.450 local terms energy: -322.626640 where: bonds (distance) C4'-P energy: -59.356 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -67.035 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -92.654 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1009.772104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.772104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.537869 (E_RNA) where: Base-Base interactions energy: -720.660 where: short stacking energy: -307.524 Base-Backbone interact. energy: -0.297 local terms energy: -289.581187 where: bonds (distance) C4'-P energy: -59.911 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -93.484 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1002.838666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.838666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.878330 (E_RNA) where: Base-Base interactions energy: -696.863 where: short stacking energy: -278.931 Base-Backbone interact. energy: -0.039 local terms energy: -306.976621 where: bonds (distance) C4'-P energy: -57.850 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -62.063 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -92.081 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -960.361967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.361967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.258093 (E_RNA) where: Base-Base interactions energy: -688.457 where: short stacking energy: -270.986 Base-Backbone interact. energy: -0.610 local terms energy: -272.191102 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -62.401 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -84.308 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -897.473211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.473211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.189223 (E_RNA) where: Base-Base interactions energy: -643.483 where: short stacking energy: -261.835 Base-Backbone interact. energy: -0.655 local terms energy: -255.050662 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -57.962 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -71.519 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -881.662011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.662011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.812454 (E_RNA) where: Base-Base interactions energy: -636.843 where: short stacking energy: -257.209 Base-Backbone interact. energy: -0.761 local terms energy: -245.208289 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -66.081 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -71.549 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -781.630535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.630535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.578799 (E_RNA) where: Base-Base interactions energy: -559.765 where: short stacking energy: -218.117 Base-Backbone interact. energy: -0.122 local terms energy: -222.691814 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -56.610 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -697.555022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.555022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.753658 (E_RNA) where: Base-Base interactions energy: -488.525 where: short stacking energy: -196.909 Base-Backbone interact. energy: -1.145 local terms energy: -213.083222 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1089.785640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.785640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.759393 (E_RNA) where: Base-Base interactions energy: -768.838 where: short stacking energy: -331.057 Base-Backbone interact. energy: -0.647 local terms energy: -321.274888 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -68.210 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -100.290 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1075.528764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.528764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.191719 (E_RNA) where: Base-Base interactions energy: -772.038 where: short stacking energy: -308.564 Base-Backbone interact. energy: -1.566 local terms energy: -302.587662 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -63.350 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -94.658 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1042.744933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.744933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.607627 (E_RNA) where: Base-Base interactions energy: -732.568 where: short stacking energy: -307.428 Base-Backbone interact. energy: -0.346 local terms energy: -310.693779 where: bonds (distance) C4'-P energy: -55.680 bonds (distance) P-C4' energy: -57.989 flat angles C4'-P-C4' energy: -64.940 flat angles P-C4'-P energy: -44.654 tors. eta vs tors. theta energy: -87.432 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1012.720739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.720739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.609809 (E_RNA) where: Base-Base interactions energy: -720.813 where: short stacking energy: -311.814 Base-Backbone interact. energy: -0.175 local terms energy: -292.622099 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -66.092 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -91.348 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -968.775972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.775972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.178202 (E_RNA) where: Base-Base interactions energy: -694.851 where: short stacking energy: -282.033 Base-Backbone interact. energy: -0.622 local terms energy: -273.705203 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -60.596 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -81.310 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -988.415702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.415702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.643709 (E_RNA) where: Base-Base interactions energy: -703.882 where: short stacking energy: -280.787 Base-Backbone interact. energy: -0.422 local terms energy: -284.339868 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -91.998 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -915.407195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.407195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.916341 (E_RNA) where: Base-Base interactions energy: -658.077 where: short stacking energy: -265.197 Base-Backbone interact. energy: -2.502 local terms energy: -255.337797 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -72.550 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -879.889882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.889882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.440779 (E_RNA) where: Base-Base interactions energy: -643.439 where: short stacking energy: -247.256 Base-Backbone interact. energy: -0.970 local terms energy: -236.031583 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -67.846 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -781.099810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.099810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.168427 (E_RNA) where: Base-Base interactions energy: -552.576 where: short stacking energy: -229.833 Base-Backbone interact. energy: -0.064 local terms energy: -229.529067 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -53.925 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -696.888205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.888205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.316526 (E_RNA) where: Base-Base interactions energy: -497.481 where: short stacking energy: -210.194 Base-Backbone interact. energy: -0.810 local terms energy: -201.025444 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1091.744624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.744624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.361260 (E_RNA) where: Base-Base interactions energy: -764.335 where: short stacking energy: -306.071 Base-Backbone interact. energy: -1.896 local terms energy: -326.130229 where: bonds (distance) C4'-P energy: -55.844 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -70.464 flat angles P-C4'-P energy: -48.285 tors. eta vs tors. theta energy: -95.238 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1070.893996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.893996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.272276 (E_RNA) where: Base-Base interactions energy: -754.137 where: short stacking energy: -301.426 Base-Backbone interact. energy: -1.162 local terms energy: -315.973605 where: bonds (distance) C4'-P energy: -51.308 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -51.795 tors. eta vs tors. theta energy: -93.441 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1027.886054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.886054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.312925 (E_RNA) where: Base-Base interactions energy: -738.924 where: short stacking energy: -297.077 Base-Backbone interact. energy: -0.585 local terms energy: -288.803974 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -61.133 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -87.931 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1024.689970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.689970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.191036 (E_RNA) where: Base-Base interactions energy: -719.255 where: short stacking energy: -299.068 Base-Backbone interact. energy: -0.026 local terms energy: -306.910171 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -59.405 flat angles C4'-P-C4' energy: -68.299 flat angles P-C4'-P energy: -46.437 tors. eta vs tors. theta energy: -92.435 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -995.722043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.722043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.054626 (E_RNA) where: Base-Base interactions energy: -707.502 where: short stacking energy: -296.740 Base-Backbone interact. energy: -1.863 local terms energy: -286.689332 where: bonds (distance) C4'-P energy: -52.946 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -66.765 flat angles P-C4'-P energy: -44.833 tors. eta vs tors. theta energy: -79.279 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -983.269186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.269186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.932314 (E_RNA) where: Base-Base interactions energy: -713.589 where: short stacking energy: -291.905 Base-Backbone interact. energy: -0.547 local terms energy: -269.796753 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -59.699 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -85.287 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -915.352880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.352880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.214234 (E_RNA) where: Base-Base interactions energy: -656.083 where: short stacking energy: -261.293 Base-Backbone interact. energy: -1.464 local terms energy: -258.666527 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -73.700 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -897.580835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.580835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.155491 (E_RNA) where: Base-Base interactions energy: -643.950 where: short stacking energy: -238.618 Base-Backbone interact. energy: -0.709 local terms energy: -254.496139 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -66.899 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -846.048823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.048823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.081574 (E_RNA) where: Base-Base interactions energy: -607.146 where: short stacking energy: -239.318 Base-Backbone interact. energy: -2.708 local terms energy: -237.227946 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -63.283 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -724.115015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.115015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.456704 (E_RNA) where: Base-Base interactions energy: -490.240 where: short stacking energy: -198.623 Base-Backbone interact. energy: -0.746 local terms energy: -237.470886 where: bonds (distance) C4'-P energy: -59.815 bonds (distance) P-C4' energy: -53.738 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -57.378 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1086.725408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.725408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.649369 (E_RNA) where: Base-Base interactions energy: -779.916 where: short stacking energy: -308.884 Base-Backbone interact. energy: -1.404 local terms energy: -306.328871 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -60.692 flat angles P-C4'-P energy: -46.370 tors. eta vs tors. theta energy: -98.364 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1084.756907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.756907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.276000 (E_RNA) where: Base-Base interactions energy: -759.447 where: short stacking energy: -332.939 Base-Backbone interact. energy: -0.955 local terms energy: -324.873441 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -61.334 flat angles C4'-P-C4' energy: -70.334 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -99.668 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1040.708556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.708556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.865293 (E_RNA) where: Base-Base interactions energy: -734.126 where: short stacking energy: -307.603 Base-Backbone interact. energy: -0.292 local terms energy: -306.446759 where: bonds (distance) C4'-P energy: -54.250 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -60.949 flat angles P-C4'-P energy: -46.065 tors. eta vs tors. theta energy: -89.920 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1022.235994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.235994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.504533 (E_RNA) where: Base-Base interactions energy: -713.568 where: short stacking energy: -299.716 Base-Backbone interact. energy: -0.568 local terms energy: -308.367945 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -68.039 flat angles P-C4'-P energy: -42.730 tors. eta vs tors. theta energy: -85.857 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1000.854858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.854858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.418525 (E_RNA) where: Base-Base interactions energy: -720.616 where: short stacking energy: -283.407 Base-Backbone interact. energy: -1.595 local terms energy: -279.207458 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -58.053 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -86.386 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -949.207599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.207599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.412935 (E_RNA) where: Base-Base interactions energy: -665.658 where: short stacking energy: -274.769 Base-Backbone interact. energy: 0.156 local terms energy: -283.910873 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -82.923 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -928.132589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.132589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.648285 (E_RNA) where: Base-Base interactions energy: -653.733 where: short stacking energy: -264.493 Base-Backbone interact. energy: 1.351 local terms energy: -277.265886 where: bonds (distance) C4'-P energy: -54.416 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -79.403 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -874.690039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.690039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.988342 (E_RNA) where: Base-Base interactions energy: -635.772 where: short stacking energy: -251.261 Base-Backbone interact. energy: -0.632 local terms energy: -238.584254 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -66.216 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -859.514997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.514997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.411912 (E_RNA) where: Base-Base interactions energy: -635.747 where: short stacking energy: -259.017 Base-Backbone interact. energy: 3.277 local terms energy: -227.942676 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -71.117 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -698.113905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.113905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.756531 (E_RNA) where: Base-Base interactions energy: -481.982 where: short stacking energy: -194.067 Base-Backbone interact. energy: -0.834 local terms energy: -219.940104 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -55.773 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1091.034388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.034388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.342115 (E_RNA) where: Base-Base interactions energy: -769.384 where: short stacking energy: -309.452 Base-Backbone interact. energy: -1.351 local terms energy: -320.607027 where: bonds (distance) C4'-P energy: -55.786 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -68.341 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -96.890 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1077.265508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.265508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.846260 (E_RNA) where: Base-Base interactions energy: -762.585 where: short stacking energy: -321.009 Base-Backbone interact. energy: -0.143 local terms energy: -315.119044 where: bonds (distance) C4'-P energy: -54.735 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -47.860 tors. eta vs tors. theta energy: -98.385 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1038.145444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.145444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.815205 (E_RNA) where: Base-Base interactions energy: -732.884 where: short stacking energy: -312.880 Base-Backbone interact. energy: -0.051 local terms energy: -305.879410 where: bonds (distance) C4'-P energy: -57.623 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -57.003 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -90.575 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1002.483962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.483962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.058707 (E_RNA) where: Base-Base interactions energy: -703.205 where: short stacking energy: -284.493 Base-Backbone interact. energy: 0.860 local terms energy: -300.713956 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -62.330 flat angles P-C4'-P energy: -43.031 tors. eta vs tors. theta energy: -82.649 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1036.226064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.226064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.306292 (E_RNA) where: Base-Base interactions energy: -727.250 where: short stacking energy: -290.929 Base-Backbone interact. energy: 1.076 local terms energy: -311.131978 where: bonds (distance) C4'-P energy: -59.029 bonds (distance) P-C4' energy: -58.810 flat angles C4'-P-C4' energy: -64.642 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -87.848 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -961.178820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.178820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.591550 (E_RNA) where: Base-Base interactions energy: -692.505 where: short stacking energy: -270.322 Base-Backbone interact. energy: -0.867 local terms energy: -268.219154 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -77.617 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -945.249027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.249027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.730555 (E_RNA) where: Base-Base interactions energy: -664.861 where: short stacking energy: -267.109 Base-Backbone interact. energy: -1.237 local terms energy: -279.632355 where: bonds (distance) C4'-P energy: -57.977 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -61.058 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -79.238 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -857.808083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.808083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.536934 (E_RNA) where: Base-Base interactions energy: -617.667 where: short stacking energy: -251.859 Base-Backbone interact. energy: -0.855 local terms energy: -240.015037 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -64.615 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -867.118325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.118325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.403021 (E_RNA) where: Base-Base interactions energy: -641.578 where: short stacking energy: -263.373 Base-Backbone interact. energy: -0.546 local terms energy: -225.278339 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -63.095 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -697.589366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.589366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.792733 (E_RNA) where: Base-Base interactions energy: -507.007 where: short stacking energy: -219.974 Base-Backbone interact. energy: -0.932 local terms energy: -192.853939 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -56.918 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1096.786023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.786023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.727458 (E_RNA) where: Base-Base interactions energy: -784.275 where: short stacking energy: -310.315 Base-Backbone interact. energy: -0.622 local terms energy: -312.830283 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -58.578 flat angles C4'-P-C4' energy: -60.550 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -100.849 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1067.249975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.249975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.575007 (E_RNA) where: Base-Base interactions energy: -756.826 where: short stacking energy: -327.348 Base-Backbone interact. energy: -0.145 local terms energy: -310.604228 where: bonds (distance) C4'-P energy: -59.365 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -66.988 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -94.769 Dist. restrs. and SS energy: 0.325 (S_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: 380 Temperature: 1.000000 Total energy: -1037.391139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.391139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.738150 (E_RNA) where: Base-Base interactions energy: -731.415 where: short stacking energy: -297.135 Base-Backbone interact. energy: -0.760 local terms energy: -305.563477 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -60.008 flat angles C4'-P-C4' energy: -66.803 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -87.430 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1023.429157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.429157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.685260 (E_RNA) where: Base-Base interactions energy: -719.586 where: short stacking energy: -296.342 Base-Backbone interact. energy: 0.052 local terms energy: -304.151028 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -67.735 flat angles P-C4'-P energy: -49.421 tors. eta vs tors. theta energy: -89.208 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1006.612224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.612224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.855687 (E_RNA) where: Base-Base interactions energy: -709.711 where: short stacking energy: -293.531 Base-Backbone interact. energy: 0.233 local terms energy: -298.378196 where: bonds (distance) C4'-P energy: -52.400 bonds (distance) P-C4' energy: -65.332 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -91.278 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -962.433727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.433727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.273833 (E_RNA) where: Base-Base interactions energy: -682.951 where: short stacking energy: -263.618 Base-Backbone interact. energy: -1.711 local terms energy: -278.612316 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -61.476 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -79.543 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -895.056298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.056298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.425894 (E_RNA) where: Base-Base interactions energy: -663.501 where: short stacking energy: -268.398 Base-Backbone interact. energy: 1.437 local terms energy: -233.362084 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -54.207 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -66.678 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -915.777295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.777295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.901666 (E_RNA) where: Base-Base interactions energy: -664.538 where: short stacking energy: -279.537 Base-Backbone interact. energy: -0.487 local terms energy: -251.876563 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -58.404 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -79.236 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -844.247284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.247284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.674811 (E_RNA) where: Base-Base interactions energy: -622.877 where: short stacking energy: -248.252 Base-Backbone interact. energy: -0.110 local terms energy: -221.688397 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -56.209 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -668.218524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.218524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.805711 (E_RNA) where: Base-Base interactions energy: -471.560 where: short stacking energy: -198.730 Base-Backbone interact. energy: -0.623 local terms energy: -200.622033 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1098.092410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.092410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.477604 (E_RNA) where: Base-Base interactions energy: -772.610 where: short stacking energy: -306.585 Base-Backbone interact. energy: -1.888 local terms energy: -323.980514 where: bonds (distance) C4'-P energy: -59.002 bonds (distance) P-C4' energy: -56.121 flat angles C4'-P-C4' energy: -67.433 flat angles P-C4'-P energy: -48.280 tors. eta vs tors. theta energy: -93.144 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1071.464254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.464254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.099641 (E_RNA) where: Base-Base interactions energy: -771.701 where: short stacking energy: -326.123 Base-Backbone interact. energy: -0.734 local terms energy: -299.665035 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -65.304 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -91.186 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1028.323756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.323756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.663502 (E_RNA) where: Base-Base interactions energy: -716.962 where: short stacking energy: -296.308 Base-Backbone interact. energy: -0.641 local terms energy: -311.060534 where: bonds (distance) C4'-P energy: -55.818 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -61.225 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -89.857 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1037.906368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.906368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.537681 (E_RNA) where: Base-Base interactions energy: -721.756 where: short stacking energy: -296.581 Base-Backbone interact. energy: -0.614 local terms energy: -316.167839 where: bonds (distance) C4'-P energy: -57.259 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -68.924 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -95.208 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -996.913712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.913712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.604711 (E_RNA) where: Base-Base interactions energy: -717.106 where: short stacking energy: -288.371 Base-Backbone interact. energy: -1.260 local terms energy: -279.239106 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -63.712 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -88.735 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -937.800649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.800649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.934098 (E_RNA) where: Base-Base interactions energy: -653.916 where: short stacking energy: -266.664 Base-Backbone interact. energy: -1.297 local terms energy: -283.720783 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -44.713 tors. eta vs tors. theta energy: -80.635 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -912.330225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.330225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.057131 (E_RNA) where: Base-Base interactions energy: -644.101 where: short stacking energy: -253.656 Base-Backbone interact. energy: -2.465 local terms energy: -266.491084 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -73.053 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -910.622693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.622693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.396689 (E_RNA) where: Base-Base interactions energy: -651.118 where: short stacking energy: -264.009 Base-Backbone interact. energy: 2.993 local terms energy: -263.271656 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -77.512 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -859.067558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.067558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.434188 (E_RNA) where: Base-Base interactions energy: -617.886 where: short stacking energy: -238.443 Base-Backbone interact. energy: -0.358 local terms energy: -242.190229 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -63.747 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -660.215341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.215341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.508793 (E_RNA) where: Base-Base interactions energy: -456.416 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.863 local terms energy: -210.230039 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1105.716062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.716062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.751293 (E_RNA) where: Base-Base interactions energy: -780.724 where: short stacking energy: -311.254 Base-Backbone interact. energy: -1.851 local terms energy: -324.175723 where: bonds (distance) C4'-P energy: -53.719 bonds (distance) P-C4' energy: -60.961 flat angles C4'-P-C4' energy: -70.524 flat angles P-C4'-P energy: -46.363 tors. eta vs tors. theta energy: -92.609 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1069.277113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.277113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.450517 (E_RNA) where: Base-Base interactions energy: -755.644 where: short stacking energy: -309.205 Base-Backbone interact. energy: -1.590 local terms energy: -312.216537 where: bonds (distance) C4'-P energy: -53.903 bonds (distance) P-C4' energy: -59.162 flat angles C4'-P-C4' energy: -61.932 flat angles P-C4'-P energy: -44.064 tors. eta vs tors. theta energy: -93.156 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1052.356473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.356473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.695335 (E_RNA) where: Base-Base interactions energy: -748.424 where: short stacking energy: -305.730 Base-Backbone interact. energy: -0.762 local terms energy: -303.509945 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -59.048 flat angles C4'-P-C4' energy: -67.948 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -85.001 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1031.406220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.406220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.398224 (E_RNA) where: Base-Base interactions energy: -723.148 where: short stacking energy: -305.471 Base-Backbone interact. energy: -1.373 local terms energy: -307.877092 where: bonds (distance) C4'-P energy: -59.334 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -62.655 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -90.266 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1020.208054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.208054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.488808 (E_RNA) where: Base-Base interactions energy: -724.276 where: short stacking energy: -291.849 Base-Backbone interact. energy: -1.320 local terms energy: -294.892205 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -63.456 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -90.972 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -967.085033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.085033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.265294 (E_RNA) where: Base-Base interactions energy: -695.504 where: short stacking energy: -285.716 Base-Backbone interact. energy: 0.935 local terms energy: -272.696412 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -57.086 flat angles P-C4'-P energy: -45.673 tors. eta vs tors. theta energy: -81.098 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -910.227925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.227925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.684243 (E_RNA) where: Base-Base interactions energy: -666.228 where: short stacking energy: -250.285 Base-Backbone interact. energy: -0.815 local terms energy: -243.641526 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -69.479 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -889.421046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.421046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.335910 (E_RNA) where: Base-Base interactions energy: -631.738 where: short stacking energy: -250.780 Base-Backbone interact. energy: -1.267 local terms energy: -257.331330 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -62.624 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -69.868 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -851.185928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.185928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.324126 (E_RNA) where: Base-Base interactions energy: -601.460 where: short stacking energy: -248.885 Base-Backbone interact. energy: -2.071 local terms energy: -248.793119 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -69.119 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -668.714176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.714176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.394746 (E_RNA) where: Base-Base interactions energy: -470.991 where: short stacking energy: -183.329 Base-Backbone interact. energy: -0.581 local terms energy: -199.822855 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1091.975618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.975618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.869303 (E_RNA) where: Base-Base interactions energy: -766.700 where: short stacking energy: -318.453 Base-Backbone interact. energy: -1.398 local terms energy: -324.771685 where: bonds (distance) C4'-P energy: -61.194 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -67.798 flat angles P-C4'-P energy: -46.908 tors. eta vs tors. theta energy: -99.218 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1069.597785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.597785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.068029 (E_RNA) where: Base-Base interactions energy: -763.869 where: short stacking energy: -310.610 Base-Backbone interact. energy: -0.129 local terms energy: -306.069984 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -58.926 flat angles C4'-P-C4' energy: -63.884 flat angles P-C4'-P energy: -40.586 tors. eta vs tors. theta energy: -95.013 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1031.883619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.883619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.626676 (E_RNA) where: Base-Base interactions energy: -722.027 where: short stacking energy: -311.320 Base-Backbone interact. energy: -0.907 local terms energy: -309.692359 where: bonds (distance) C4'-P energy: -63.763 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -91.009 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1010.804744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.804744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.190915 (E_RNA) where: Base-Base interactions energy: -714.239 where: short stacking energy: -301.912 Base-Backbone interact. energy: -0.234 local terms energy: -296.717866 where: bonds (distance) C4'-P energy: -54.818 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -44.805 tors. eta vs tors. theta energy: -88.914 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1007.009277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.009277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.480662 (E_RNA) where: Base-Base interactions energy: -716.601 where: short stacking energy: -295.201 Base-Backbone interact. energy: -0.484 local terms energy: -291.395245 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -58.772 flat angles C4'-P-C4' energy: -63.446 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -90.214 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -966.384243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.384243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.134335 (E_RNA) where: Base-Base interactions energy: -686.109 where: short stacking energy: -282.621 Base-Backbone interact. energy: 0.936 local terms energy: -281.961458 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -63.266 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -83.889 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -903.714058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.714058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.611210 (E_RNA) where: Base-Base interactions energy: -643.794 where: short stacking energy: -262.572 Base-Backbone interact. energy: -0.563 local terms energy: -260.253884 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -80.776 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -913.652822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.652822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.315841 (E_RNA) where: Base-Base interactions energy: -640.405 where: short stacking energy: -258.067 Base-Backbone interact. energy: 1.267 local terms energy: -277.178620 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -54.352 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -74.630 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -818.709234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.709234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.654001 (E_RNA) where: Base-Base interactions energy: -590.837 where: short stacking energy: -235.350 Base-Backbone interact. energy: 0.223 local terms energy: -229.040038 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -62.109 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -692.551950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.551950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.614067 (E_RNA) where: Base-Base interactions energy: -497.360 where: short stacking energy: -203.411 Base-Backbone interact. energy: -0.009 local terms energy: -202.244908 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1090.709566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.709566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.875210 (E_RNA) where: Base-Base interactions energy: -784.324 where: short stacking energy: -321.729 Base-Backbone interact. energy: -2.655 local terms energy: -304.896146 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -62.356 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -98.325 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1062.596112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.596112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.906771 (E_RNA) where: Base-Base interactions energy: -751.284 where: short stacking energy: -304.324 Base-Backbone interact. energy: -0.523 local terms energy: -311.098978 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -66.547 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -87.126 Dist. restrs. and SS energy: 0.311 (S_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: 384 Temperature: 1.000000 Total energy: -1025.439109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.439109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.193050 (E_RNA) where: Base-Base interactions energy: -719.311 where: short stacking energy: -294.126 Base-Backbone interact. energy: 0.562 local terms energy: -307.444148 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -67.097 flat angles P-C4'-P energy: -43.454 tors. eta vs tors. theta energy: -89.531 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1032.299729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.299729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.542375 (E_RNA) where: Base-Base interactions energy: -730.031 where: short stacking energy: -313.045 Base-Backbone interact. energy: -0.227 local terms energy: -302.283869 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -57.386 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -97.119 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1012.132468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.132468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.361498 (E_RNA) where: Base-Base interactions energy: -722.516 where: short stacking energy: -300.012 Base-Backbone interact. energy: 0.214 local terms energy: -290.058823 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -85.193 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -986.914403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.914403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.518670 (E_RNA) where: Base-Base interactions energy: -689.315 where: short stacking energy: -292.195 Base-Backbone interact. energy: 2.835 local terms energy: -301.038744 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -65.617 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -89.808 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -926.400559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.400559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.724050 (E_RNA) where: Base-Base interactions energy: -680.860 where: short stacking energy: -261.799 Base-Backbone interact. energy: 0.800 local terms energy: -246.664667 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -913.027829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.027829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.935385 (E_RNA) where: Base-Base interactions energy: -658.175 where: short stacking energy: -262.127 Base-Backbone interact. energy: -0.827 local terms energy: -254.933326 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -74.378 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -761.292165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.292165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.152317 (E_RNA) where: Base-Base interactions energy: -524.061 where: short stacking energy: -213.151 Base-Backbone interact. energy: -1.522 local terms energy: -236.569315 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -709.876390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.876390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.613822 (E_RNA) where: Base-Base interactions energy: -480.406 where: short stacking energy: -207.023 Base-Backbone interact. energy: 1.340 local terms energy: -235.548394 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -54.345 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1097.025421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.025421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.567424 (E_RNA) where: Base-Base interactions energy: -787.883 where: short stacking energy: -302.939 Base-Backbone interact. energy: -1.977 local terms energy: -307.706990 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -65.316 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -93.746 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1069.619800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.619800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.301467 (E_RNA) where: Base-Base interactions energy: -766.287 where: short stacking energy: -320.252 Base-Backbone interact. energy: -0.835 local terms energy: -303.180015 where: bonds (distance) C4'-P energy: -57.420 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -47.028 tors. eta vs tors. theta energy: -90.842 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1051.202478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.202478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.409178 (E_RNA) where: Base-Base interactions energy: -754.010 where: short stacking energy: -305.873 Base-Backbone interact. energy: -0.343 local terms energy: -297.056480 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -66.677 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -89.053 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1028.202231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.202231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.383271 (E_RNA) where: Base-Base interactions energy: -743.651 where: short stacking energy: -317.157 Base-Backbone interact. energy: -0.709 local terms energy: -284.023370 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -88.662 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1030.978589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.978589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.406758 (E_RNA) where: Base-Base interactions energy: -737.453 where: short stacking energy: -311.602 Base-Backbone interact. energy: -1.139 local terms energy: -292.814842 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -44.497 tors. eta vs tors. theta energy: -94.123 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -998.142748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.142748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.477125 (E_RNA) where: Base-Base interactions energy: -709.962 where: short stacking energy: -287.689 Base-Backbone interact. energy: -0.185 local terms energy: -289.330435 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -61.263 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -90.723 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -890.762130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.762130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.637502 (E_RNA) where: Base-Base interactions energy: -634.938 where: short stacking energy: -242.174 Base-Backbone interact. energy: 1.327 local terms energy: -258.027097 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -919.249847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.249847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.699482 (E_RNA) where: Base-Base interactions energy: -650.859 where: short stacking energy: -255.861 Base-Backbone interact. energy: 2.237 local terms energy: -271.076961 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -74.858 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -795.255161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.255161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.002760 (E_RNA) where: Base-Base interactions energy: -565.216 where: short stacking energy: -236.699 Base-Backbone interact. energy: -0.734 local terms energy: -231.052584 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -67.064 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -690.291009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.291009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.174236 (E_RNA) where: Base-Base interactions energy: -478.553 where: short stacking energy: -201.439 Base-Backbone interact. energy: -0.419 local terms energy: -216.201965 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -56.486 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1098.465856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.465856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.007796 (E_RNA) where: Base-Base interactions energy: -766.681 where: short stacking energy: -312.627 Base-Backbone interact. energy: -1.173 local terms energy: -331.153679 where: bonds (distance) C4'-P energy: -66.426 bonds (distance) P-C4' energy: -59.977 flat angles C4'-P-C4' energy: -69.071 flat angles P-C4'-P energy: -49.359 tors. eta vs tors. theta energy: -86.321 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1054.373175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.373175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.194790 (E_RNA) where: Base-Base interactions energy: -754.517 where: short stacking energy: -315.683 Base-Backbone interact. energy: -0.249 local terms energy: -300.428190 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -43.971 tors. eta vs tors. theta energy: -93.916 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1033.518883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.518883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.452146 (E_RNA) where: Base-Base interactions energy: -728.582 where: short stacking energy: -315.850 Base-Backbone interact. energy: -1.541 local terms energy: -304.328318 where: bonds (distance) C4'-P energy: -53.231 bonds (distance) P-C4' energy: -61.709 flat angles C4'-P-C4' energy: -59.594 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -88.202 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1026.849987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.849987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.292598 (E_RNA) where: Base-Base interactions energy: -732.122 where: short stacking energy: -293.928 Base-Backbone interact. energy: 1.350 local terms energy: -296.521186 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -59.077 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -86.248 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1023.987747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.987747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.512669 (E_RNA) where: Base-Base interactions energy: -731.391 where: short stacking energy: -305.280 Base-Backbone interact. energy: -0.433 local terms energy: -292.687947 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -91.485 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -977.926122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.926122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.969869 (E_RNA) where: Base-Base interactions energy: -693.423 where: short stacking energy: -284.704 Base-Backbone interact. energy: -1.739 local terms energy: -283.807244 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -88.927 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -901.647626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.647626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.305721 (E_RNA) where: Base-Base interactions energy: -654.784 where: short stacking energy: -263.557 Base-Backbone interact. energy: 0.120 local terms energy: -247.642550 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -71.693 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -882.639442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.639442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.732376 (E_RNA) where: Base-Base interactions energy: -633.140 where: short stacking energy: -252.421 Base-Backbone interact. energy: -1.473 local terms energy: -249.118930 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -68.067 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -794.554880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.554880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.403988 (E_RNA) where: Base-Base interactions energy: -555.877 where: short stacking energy: -233.469 Base-Backbone interact. energy: -1.480 local terms energy: -238.046737 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -60.023 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -691.114450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.114450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.519156 (E_RNA) where: Base-Base interactions energy: -481.791 where: short stacking energy: -191.313 Base-Backbone interact. energy: 2.689 local terms energy: -216.416597 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1093.662076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.662076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.833258 (E_RNA) where: Base-Base interactions energy: -773.436 where: short stacking energy: -315.642 Base-Backbone interact. energy: -1.787 local terms energy: -318.609646 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -64.091 flat angles C4'-P-C4' energy: -62.589 flat angles P-C4'-P energy: -48.709 tors. eta vs tors. theta energy: -90.276 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1051.023835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.023835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.836016 (E_RNA) where: Base-Base interactions energy: -753.854 where: short stacking energy: -309.011 Base-Backbone interact. energy: -0.719 local terms energy: -297.262959 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -64.390 flat angles P-C4'-P energy: -39.909 tors. eta vs tors. theta energy: -89.551 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1037.372905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.372905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.103951 (E_RNA) where: Base-Base interactions energy: -727.261 where: short stacking energy: -302.230 Base-Backbone interact. energy: -1.566 local terms energy: -309.276708 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -60.709 flat angles C4'-P-C4' energy: -66.557 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -86.681 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1026.159877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.159877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.539046 (E_RNA) where: Base-Base interactions energy: -729.463 where: short stacking energy: -301.912 Base-Backbone interact. energy: -0.164 local terms energy: -296.912109 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -62.460 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -90.296 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1014.416654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.416654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.773564 (E_RNA) where: Base-Base interactions energy: -728.991 where: short stacking energy: -291.368 Base-Backbone interact. energy: -2.114 local terms energy: -283.668509 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -89.665 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -970.637392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.637392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.178464 (E_RNA) where: Base-Base interactions energy: -696.180 where: short stacking energy: -287.760 Base-Backbone interact. energy: 1.111 local terms energy: -276.109361 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -91.086 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -938.887084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.887084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.786680 (E_RNA) where: Base-Base interactions energy: -668.121 where: short stacking energy: -262.573 Base-Backbone interact. energy: -0.354 local terms energy: -273.311623 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -53.372 flat angles C4'-P-C4' energy: -59.500 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -74.553 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -888.496463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.496463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.060152 (E_RNA) where: Base-Base interactions energy: -654.536 where: short stacking energy: -263.187 Base-Backbone interact. energy: -0.612 local terms energy: -233.911538 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -72.360 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -787.423462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.423462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.037317 (E_RNA) where: Base-Base interactions energy: -540.320 where: short stacking energy: -228.322 Base-Backbone interact. energy: -0.275 local terms energy: -247.442070 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -67.458 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -693.910422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.910422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.607539 (E_RNA) where: Base-Base interactions energy: -499.506 where: short stacking energy: -208.137 Base-Backbone interact. energy: 5.148 local terms energy: -208.249548 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 8.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1072.656741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.656741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.462591 (E_RNA) where: Base-Base interactions energy: -753.474 where: short stacking energy: -303.284 Base-Backbone interact. energy: -0.779 local terms energy: -319.209138 where: bonds (distance) C4'-P energy: -58.995 bonds (distance) P-C4' energy: -57.748 flat angles C4'-P-C4' energy: -62.542 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -92.589 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1071.650375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.650375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.425273 (E_RNA) where: Base-Base interactions energy: -772.651 where: short stacking energy: -313.504 Base-Backbone interact. energy: -0.486 local terms energy: -299.288339 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -59.225 flat angles P-C4'-P energy: -46.555 tors. eta vs tors. theta energy: -91.680 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1038.820003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.820003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.484207 (E_RNA) where: Base-Base interactions energy: -741.679 where: short stacking energy: -301.735 Base-Backbone interact. energy: 0.040 local terms energy: -297.845466 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -87.135 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1020.355461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.355461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.780545 (E_RNA) where: Base-Base interactions energy: -722.887 where: short stacking energy: -302.393 Base-Backbone interact. energy: -1.201 local terms energy: -296.691689 where: bonds (distance) C4'-P energy: -56.357 bonds (distance) P-C4' energy: -52.568 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -88.891 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -978.732254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.732254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.522775 (E_RNA) where: Base-Base interactions energy: -682.858 where: short stacking energy: -293.834 Base-Backbone interact. energy: -0.296 local terms energy: -297.369319 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -65.382 flat angles C4'-P-C4' energy: -61.782 flat angles P-C4'-P energy: -42.853 tors. eta vs tors. theta energy: -89.541 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -989.019539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.019539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.418113 (E_RNA) where: Base-Base interactions energy: -695.719 where: short stacking energy: -275.174 Base-Backbone interact. energy: -1.349 local terms energy: -292.350156 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -48.306 tors. eta vs tors. theta energy: -91.863 Dist. restrs. and SS energy: 0.399 (S_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: 388 Temperature: 1.200000 Total energy: -921.312728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.312728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.198527 (E_RNA) where: Base-Base interactions energy: -666.584 where: short stacking energy: -265.961 Base-Backbone interact. energy: -0.623 local terms energy: -254.992241 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -71.444 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -886.050099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.050099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.143319 (E_RNA) where: Base-Base interactions energy: -629.838 where: short stacking energy: -267.823 Base-Backbone interact. energy: -2.315 local terms energy: -254.991092 where: bonds (distance) C4'-P energy: -59.231 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -74.649 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -770.777008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.777008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.754571 (E_RNA) where: Base-Base interactions energy: -538.219 where: short stacking energy: -210.977 Base-Backbone interact. energy: -3.002 local terms energy: -230.533290 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -55.250 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -711.919738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.919738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.984575 (E_RNA) where: Base-Base interactions energy: -504.894 where: short stacking energy: -217.193 Base-Backbone interact. energy: -2.273 local terms energy: -208.817130 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1068.944722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.944722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.239189 (E_RNA) where: Base-Base interactions energy: -762.195 where: short stacking energy: -305.632 Base-Backbone interact. energy: -2.057 local terms energy: -305.986586 where: bonds (distance) C4'-P energy: -55.905 bonds (distance) P-C4' energy: -54.685 flat angles C4'-P-C4' energy: -63.747 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -93.490 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1069.777306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.777306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.251599 (E_RNA) where: Base-Base interactions energy: -751.934 where: short stacking energy: -312.332 Base-Backbone interact. energy: 0.200 local terms energy: -318.517852 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -65.044 flat angles P-C4'-P energy: -44.044 tors. eta vs tors. theta energy: -97.425 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1036.084415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.084415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.981363 (E_RNA) where: Base-Base interactions energy: -738.231 where: short stacking energy: -288.221 Base-Backbone interact. energy: -0.705 local terms energy: -298.045417 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -53.329 flat angles C4'-P-C4' energy: -67.624 flat angles P-C4'-P energy: -47.671 tors. eta vs tors. theta energy: -86.091 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1022.294749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.294749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.186049 (E_RNA) where: Base-Base interactions energy: -711.856 where: short stacking energy: -314.714 Base-Backbone interact. energy: -0.768 local terms energy: -310.562386 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -60.221 flat angles C4'-P-C4' energy: -67.701 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -94.204 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1017.851697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.851697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.129008 (E_RNA) where: Base-Base interactions energy: -724.264 where: short stacking energy: -311.055 Base-Backbone interact. energy: -1.994 local terms energy: -292.871369 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -56.318 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -95.300 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -925.875309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.875309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.184110 (E_RNA) where: Base-Base interactions energy: -650.389 where: short stacking energy: -255.816 Base-Backbone interact. energy: 0.448 local terms energy: -277.243033 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -75.133 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -973.283335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.283335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.995438 (E_RNA) where: Base-Base interactions energy: -692.474 where: short stacking energy: -278.696 Base-Backbone interact. energy: 2.043 local terms energy: -283.564848 where: bonds (distance) C4'-P energy: -54.765 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -58.337 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -76.794 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -799.599131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.599131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.395012 (E_RNA) where: Base-Base interactions energy: -582.585 where: short stacking energy: -211.982 Base-Backbone interact. energy: 5.586 local terms energy: -223.396163 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -852.946383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.946383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.719010 (E_RNA) where: Base-Base interactions energy: -607.978 where: short stacking energy: -237.429 Base-Backbone interact. energy: 0.521 local terms energy: -247.262005 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -39.171 tors. eta vs tors. theta energy: -67.396 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -702.292040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.292040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.050258 (E_RNA) where: Base-Base interactions energy: -473.660 where: short stacking energy: -197.704 Base-Backbone interact. energy: -0.395 local terms energy: -232.995257 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -57.854 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -52.718 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1087.732454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.732454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.047786 (E_RNA) where: Base-Base interactions energy: -770.339 where: short stacking energy: -319.729 Base-Backbone interact. energy: -1.203 local terms energy: -316.506077 where: bonds (distance) C4'-P energy: -57.145 bonds (distance) P-C4' energy: -62.812 flat angles C4'-P-C4' energy: -66.414 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -94.361 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1069.067573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.067573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.687502 (E_RNA) where: Base-Base interactions energy: -750.311 where: short stacking energy: -321.711 Base-Backbone interact. energy: -0.796 local terms energy: -318.581069 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -56.882 flat angles C4'-P-C4' energy: -69.269 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -96.557 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1034.154789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.154789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.432867 (E_RNA) where: Base-Base interactions energy: -727.312 where: short stacking energy: -293.176 Base-Backbone interact. energy: -1.218 local terms energy: -305.902531 where: bonds (distance) C4'-P energy: -57.116 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -89.726 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1025.369975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.369975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.949191 (E_RNA) where: Base-Base interactions energy: -728.407 where: short stacking energy: -303.705 Base-Backbone interact. energy: -0.588 local terms energy: -296.954390 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -97.583 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1019.123921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.123921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.864233 (E_RNA) where: Base-Base interactions energy: -717.273 where: short stacking energy: -300.131 Base-Backbone interact. energy: 0.201 local terms energy: -302.792836 where: bonds (distance) C4'-P energy: -55.635 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -46.817 tors. eta vs tors. theta energy: -88.485 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -946.253371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.253371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.359089 (E_RNA) where: Base-Base interactions energy: -673.912 where: short stacking energy: -284.542 Base-Backbone interact. energy: -0.581 local terms energy: -273.866111 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -86.590 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -960.797371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.797371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.000335 (E_RNA) where: Base-Base interactions energy: -695.963 where: short stacking energy: -289.333 Base-Backbone interact. energy: -0.789 local terms energy: -265.248225 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -88.082 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -805.116535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.116535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.450435 (E_RNA) where: Base-Base interactions energy: -560.617 where: short stacking energy: -230.834 Base-Backbone interact. energy: 0.850 local terms energy: -245.684154 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -63.544 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -838.112850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.112850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.417764 (E_RNA) where: Base-Base interactions energy: -604.680 where: short stacking energy: -239.414 Base-Backbone interact. energy: -0.470 local terms energy: -234.268524 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -65.147 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -667.916292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.916292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.239005 (E_RNA) where: Base-Base interactions energy: -460.302 where: short stacking energy: -194.921 Base-Backbone interact. energy: 0.073 local terms energy: -218.009776 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -55.568 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 10.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1061.188433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.188433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.617626 (E_RNA) where: Base-Base interactions energy: -751.808 where: short stacking energy: -320.467 Base-Backbone interact. energy: -0.833 local terms energy: -309.977045 where: bonds (distance) C4'-P energy: -57.329 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -67.432 flat angles P-C4'-P energy: -44.713 tors. eta vs tors. theta energy: -93.076 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1075.160550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.160550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.354563 (E_RNA) where: Base-Base interactions energy: -759.148 where: short stacking energy: -319.964 Base-Backbone interact. energy: -0.149 local terms energy: -316.057877 where: bonds (distance) C4'-P energy: -62.962 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -66.195 flat angles P-C4'-P energy: -45.129 tors. eta vs tors. theta energy: -94.797 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1027.581437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.581437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.628667 (E_RNA) where: Base-Base interactions energy: -722.784 where: short stacking energy: -294.453 Base-Backbone interact. energy: 0.529 local terms energy: -306.373868 where: bonds (distance) C4'-P energy: -51.805 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -63.887 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -90.558 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1028.388878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.388878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.964603 (E_RNA) where: Base-Base interactions energy: -725.849 where: short stacking energy: -292.442 Base-Backbone interact. energy: -1.391 local terms energy: -301.724208 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -65.365 flat angles P-C4'-P energy: -47.693 tors. eta vs tors. theta energy: -88.371 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -974.574164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.574164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.609208 (E_RNA) where: Base-Base interactions energy: -683.270 where: short stacking energy: -269.661 Base-Backbone interact. energy: 0.247 local terms energy: -292.586617 where: bonds (distance) C4'-P energy: -59.739 bonds (distance) P-C4' energy: -56.615 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -79.803 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -995.636668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.636668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.913345 (E_RNA) where: Base-Base interactions energy: -715.887 where: short stacking energy: -296.923 Base-Backbone interact. energy: -1.504 local terms energy: -279.522680 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -61.457 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -84.683 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -942.482334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.482334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.845402 (E_RNA) where: Base-Base interactions energy: -683.182 where: short stacking energy: -272.264 Base-Backbone interact. energy: -0.364 local terms energy: -260.300185 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -81.141 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -895.220121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.220121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.193975 (E_RNA) where: Base-Base interactions energy: -642.603 where: short stacking energy: -261.484 Base-Backbone interact. energy: -0.433 local terms energy: -253.157489 where: bonds (distance) C4'-P energy: -51.755 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -80.031 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -774.264213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.264213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.544191 (E_RNA) where: Base-Base interactions energy: -541.241 where: short stacking energy: -200.179 Base-Backbone interact. energy: -1.334 local terms energy: -232.969896 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -60.283 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -676.565833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.565833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.367064 (E_RNA) where: Base-Base interactions energy: -466.511 where: short stacking energy: -203.541 Base-Backbone interact. energy: 3.178 local terms energy: -227.034173 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -54.117 Dist. restrs. and SS energy: 13.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1065.368778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.368778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.145389 (E_RNA) where: Base-Base interactions energy: -745.910 where: short stacking energy: -306.839 Base-Backbone interact. energy: -0.775 local terms energy: -319.460413 where: bonds (distance) C4'-P energy: -61.625 bonds (distance) P-C4' energy: -61.937 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -47.116 tors. eta vs tors. theta energy: -91.388 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1075.849511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.849511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.088148 (E_RNA) where: Base-Base interactions energy: -765.018 where: short stacking energy: -321.735 Base-Backbone interact. energy: -1.027 local terms energy: -310.043272 where: bonds (distance) C4'-P energy: -57.976 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -70.699 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -90.106 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1046.205959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.205959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.990175 (E_RNA) where: Base-Base interactions energy: -750.587 where: short stacking energy: -318.857 Base-Backbone interact. energy: -0.010 local terms energy: -296.392815 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -63.812 flat angles P-C4'-P energy: -44.603 tors. eta vs tors. theta energy: -91.133 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1012.021002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.021002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.800929 (E_RNA) where: Base-Base interactions energy: -716.294 where: short stacking energy: -291.459 Base-Backbone interact. energy: 1.975 local terms energy: -298.481208 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -59.522 flat angles C4'-P-C4' energy: -58.308 flat angles P-C4'-P energy: -40.993 tors. eta vs tors. theta energy: -91.960 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1022.195338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.195338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.460332 (E_RNA) where: Base-Base interactions energy: -732.652 where: short stacking energy: -302.129 Base-Backbone interact. energy: -1.333 local terms energy: -289.475817 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -86.094 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -965.521977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.521977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.127467 (E_RNA) where: Base-Base interactions energy: -702.661 where: short stacking energy: -286.668 Base-Backbone interact. energy: -0.739 local terms energy: -262.727131 where: bonds (distance) C4'-P energy: -48.487 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -81.869 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -963.989703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.989703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.939421 (E_RNA) where: Base-Base interactions energy: -696.969 where: short stacking energy: -273.412 Base-Backbone interact. energy: 2.527 local terms energy: -271.497381 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -85.122 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -902.101055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.101055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.287655 (E_RNA) where: Base-Base interactions energy: -656.388 where: short stacking energy: -282.847 Base-Backbone interact. energy: 0.111 local terms energy: -247.010360 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -77.767 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -753.750896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.750896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.612707 (E_RNA) where: Base-Base interactions energy: -545.623 where: short stacking energy: -210.197 Base-Backbone interact. energy: -1.207 local terms energy: -207.783205 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -55.719 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -648.206726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.206726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.620608 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -183.572 Base-Backbone interact. energy: -1.404 local terms energy: -217.074988 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1073.899995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.899995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.599606 (E_RNA) where: Base-Base interactions energy: -748.366 where: short stacking energy: -305.045 Base-Backbone interact. energy: -0.824 local terms energy: -325.409545 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -60.071 flat angles C4'-P-C4' energy: -62.680 flat angles P-C4'-P energy: -50.687 tors. eta vs tors. theta energy: -88.494 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1074.493052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.493052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.727180 (E_RNA) where: Base-Base interactions energy: -753.341 where: short stacking energy: -305.188 Base-Backbone interact. energy: -1.382 local terms energy: -320.004249 where: bonds (distance) C4'-P energy: -64.593 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -61.914 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -96.650 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1054.295441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.295441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.054335 (E_RNA) where: Base-Base interactions energy: -751.919 where: short stacking energy: -320.775 Base-Backbone interact. energy: -0.752 local terms energy: -302.383828 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -62.808 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -94.098 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1036.544349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.544349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.844379 (E_RNA) where: Base-Base interactions energy: -722.515 where: short stacking energy: -303.375 Base-Backbone interact. energy: -1.051 local terms energy: -314.278364 where: bonds (distance) C4'-P energy: -60.547 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -65.098 flat angles P-C4'-P energy: -47.243 tors. eta vs tors. theta energy: -93.165 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -996.502193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.502193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.977137 (E_RNA) where: Base-Base interactions energy: -717.113 where: short stacking energy: -297.363 Base-Backbone interact. energy: -0.950 local terms energy: -278.914452 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -87.822 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -961.894147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.894147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.866327 (E_RNA) where: Base-Base interactions energy: -682.517 where: short stacking energy: -269.248 Base-Backbone interact. energy: -0.446 local terms energy: -279.902863 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -45.411 tors. eta vs tors. theta energy: -82.053 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -924.855472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.855472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.342170 (E_RNA) where: Base-Base interactions energy: -673.793 where: short stacking energy: -259.588 Base-Backbone interact. energy: -1.630 local terms energy: -249.919225 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -66.870 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -75.846 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -871.614710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.614710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.199919 (E_RNA) where: Base-Base interactions energy: -620.465 where: short stacking energy: -251.429 Base-Backbone interact. energy: 1.344 local terms energy: -253.078757 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -72.158 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -783.446818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.446818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.520126 (E_RNA) where: Base-Base interactions energy: -551.808 where: short stacking energy: -216.002 Base-Backbone interact. energy: -1.521 local terms energy: -231.191429 where: bonds (distance) C4'-P energy: -59.712 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -64.409 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -678.827914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.827914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.715763 (E_RNA) where: Base-Base interactions energy: -462.262 where: short stacking energy: -189.124 Base-Backbone interact. energy: -1.192 local terms energy: -225.262027 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 9.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1076.307224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.307224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.233633 (E_RNA) where: Base-Base interactions energy: -762.571 where: short stacking energy: -316.199 Base-Backbone interact. energy: -1.188 local terms energy: -313.474249 where: bonds (distance) C4'-P energy: -59.453 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -66.916 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -97.273 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1057.824255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.824255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.831528 (E_RNA) where: Base-Base interactions energy: -741.208 where: short stacking energy: -304.668 Base-Backbone interact. energy: -1.602 local terms energy: -316.021033 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -67.226 flat angles C4'-P-C4' energy: -65.551 flat angles P-C4'-P energy: -46.170 tors. eta vs tors. theta energy: -88.411 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1041.993207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.993207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.428567 (E_RNA) where: Base-Base interactions energy: -735.804 where: short stacking energy: -299.699 Base-Backbone interact. energy: -0.545 local terms energy: -306.079822 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -59.296 flat angles C4'-P-C4' energy: -67.775 flat angles P-C4'-P energy: -42.247 tors. eta vs tors. theta energy: -92.000 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1014.731507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.731507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.258845 (E_RNA) where: Base-Base interactions energy: -728.996 where: short stacking energy: -301.923 Base-Backbone interact. energy: -0.179 local terms energy: -286.084456 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -58.241 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -93.046 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1000.128536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.128536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.972326 (E_RNA) where: Base-Base interactions energy: -723.960 where: short stacking energy: -294.242 Base-Backbone interact. energy: -0.676 local terms energy: -276.336264 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -60.472 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -80.301 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -961.474140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.474140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.201571 (E_RNA) where: Base-Base interactions energy: -684.174 where: short stacking energy: -267.759 Base-Backbone interact. energy: -0.426 local terms energy: -277.601037 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -84.614 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -943.172941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.172941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.175831 (E_RNA) where: Base-Base interactions energy: -670.015 where: short stacking energy: -281.322 Base-Backbone interact. energy: 0.899 local terms energy: -275.059288 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -55.566 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -76.736 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -885.711723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.711723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.565669 (E_RNA) where: Base-Base interactions energy: -613.528 where: short stacking energy: -256.493 Base-Backbone interact. energy: -0.593 local terms energy: -272.445262 where: bonds (distance) C4'-P energy: -53.749 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -64.185 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -76.397 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -778.821833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.821833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.324202 (E_RNA) where: Base-Base interactions energy: -533.439 where: short stacking energy: -227.834 Base-Backbone interact. energy: -0.897 local terms energy: -244.988607 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -58.077 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -687.144801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.144801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.700204 (E_RNA) where: Base-Base interactions energy: -477.790 where: short stacking energy: -190.745 Base-Backbone interact. energy: 8.419 local terms energy: -225.328591 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 7.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1078.155126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.155126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.242869 (E_RNA) where: Base-Base interactions energy: -765.780 where: short stacking energy: -320.994 Base-Backbone interact. energy: -1.732 local terms energy: -311.730641 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -64.380 flat angles C4'-P-C4' energy: -61.269 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -92.211 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1045.198110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.198110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.593197 (E_RNA) where: Base-Base interactions energy: -740.277 where: short stacking energy: -306.334 Base-Backbone interact. energy: -0.743 local terms energy: -304.573133 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -44.025 tors. eta vs tors. theta energy: -93.953 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1018.898911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.898911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.173171 (E_RNA) where: Base-Base interactions energy: -722.183 where: short stacking energy: -287.317 Base-Backbone interact. energy: -0.571 local terms energy: -296.419267 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -65.039 flat angles P-C4'-P energy: -46.230 tors. eta vs tors. theta energy: -84.706 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1034.550972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.550972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.047494 (E_RNA) where: Base-Base interactions energy: -734.298 where: short stacking energy: -302.129 Base-Backbone interact. energy: -1.089 local terms energy: -299.660165 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -64.475 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -91.453 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -997.624125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.624125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.355546 (E_RNA) where: Base-Base interactions energy: -708.669 where: short stacking energy: -295.169 Base-Backbone interact. energy: -0.150 local terms energy: -289.536527 where: bonds (distance) C4'-P energy: -55.844 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -81.866 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -971.616422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.616422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.282599 (E_RNA) where: Base-Base interactions energy: -704.135 where: short stacking energy: -288.584 Base-Backbone interact. energy: -1.381 local terms energy: -267.766729 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -85.268 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -952.949063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.949063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.212487 (E_RNA) where: Base-Base interactions energy: -662.334 where: short stacking energy: -283.931 Base-Backbone interact. energy: 0.381 local terms energy: -291.259137 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -64.009 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -90.316 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -894.745896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.745896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.294228 (E_RNA) where: Base-Base interactions energy: -619.988 where: short stacking energy: -253.410 Base-Backbone interact. energy: 2.123 local terms energy: -277.429263 where: bonds (distance) C4'-P energy: -63.060 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -70.462 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -802.834300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.834300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.969420 (E_RNA) where: Base-Base interactions energy: -568.609 where: short stacking energy: -215.022 Base-Backbone interact. energy: 0.888 local terms energy: -236.248933 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -58.161 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -677.344360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.344360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.519653 (E_RNA) where: Base-Base interactions energy: -487.110 where: short stacking energy: -205.986 Base-Backbone interact. energy: 2.269 local terms energy: -203.679101 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 11.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1074.394658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.394658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.817194 (E_RNA) where: Base-Base interactions energy: -755.095 where: short stacking energy: -322.658 Base-Backbone interact. energy: -0.429 local terms energy: -319.292798 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -64.957 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -98.022 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1071.936102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.936102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.536053 (E_RNA) where: Base-Base interactions energy: -751.673 where: short stacking energy: -308.318 Base-Backbone interact. energy: -0.381 local terms energy: -320.482725 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -60.145 flat angles C4'-P-C4' energy: -68.068 flat angles P-C4'-P energy: -48.143 tors. eta vs tors. theta energy: -92.944 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1041.613178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.613178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.843235 (E_RNA) where: Base-Base interactions energy: -732.297 where: short stacking energy: -309.713 Base-Backbone interact. energy: -0.554 local terms energy: -308.992428 where: bonds (distance) C4'-P energy: -55.040 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -61.649 flat angles P-C4'-P energy: -48.900 tors. eta vs tors. theta energy: -88.931 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1009.887443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.887443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.805038 (E_RNA) where: Base-Base interactions energy: -719.532 where: short stacking energy: -305.205 Base-Backbone interact. energy: -1.736 local terms energy: -289.537225 where: bonds (distance) C4'-P energy: -64.206 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -81.902 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1007.265481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.265481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.321817 (E_RNA) where: Base-Base interactions energy: -710.936 where: short stacking energy: -298.666 Base-Backbone interact. energy: -0.314 local terms energy: -297.071159 where: bonds (distance) C4'-P energy: -57.820 bonds (distance) P-C4' energy: -54.366 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -94.230 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -962.268703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.268703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.742027 (E_RNA) where: Base-Base interactions energy: -676.438 where: short stacking energy: -270.173 Base-Backbone interact. energy: -0.318 local terms energy: -285.985620 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -62.645 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -81.778 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -918.857948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.857948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.229075 (E_RNA) where: Base-Base interactions energy: -659.023 where: short stacking energy: -277.106 Base-Backbone interact. energy: -1.558 local terms energy: -258.648522 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -86.596 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -891.123925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.123925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.501259 (E_RNA) where: Base-Base interactions energy: -640.330 where: short stacking energy: -269.242 Base-Backbone interact. energy: -1.193 local terms energy: -250.978119 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -74.582 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -792.283823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.283823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.813783 (E_RNA) where: Base-Base interactions energy: -561.724 where: short stacking energy: -231.514 Base-Backbone interact. energy: 0.528 local terms energy: -231.618070 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -56.940 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -719.592423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.592423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.847739 (E_RNA) where: Base-Base interactions energy: -521.399 where: short stacking energy: -206.918 Base-Backbone interact. energy: -0.894 local terms energy: -206.554651 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 9.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1085.868776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.868776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.107110 (E_RNA) where: Base-Base interactions energy: -764.085 where: short stacking energy: -325.746 Base-Backbone interact. energy: -0.469 local terms energy: -321.552654 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -58.750 flat angles C4'-P-C4' energy: -67.532 flat angles P-C4'-P energy: -46.005 tors. eta vs tors. theta energy: -95.190 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1063.772707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.772707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.541474 (E_RNA) where: Base-Base interactions energy: -743.501 where: short stacking energy: -306.540 Base-Backbone interact. energy: -1.093 local terms energy: -319.947182 where: bonds (distance) C4'-P energy: -60.791 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -66.815 flat angles P-C4'-P energy: -45.110 tors. eta vs tors. theta energy: -91.365 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1050.759078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.759078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.380616 (E_RNA) where: Base-Base interactions energy: -740.479 where: short stacking energy: -297.555 Base-Backbone interact. energy: -1.472 local terms energy: -311.429074 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -58.355 flat angles C4'-P-C4' energy: -62.783 flat angles P-C4'-P energy: -46.926 tors. eta vs tors. theta energy: -90.919 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1026.230822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.230822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.375458 (E_RNA) where: Base-Base interactions energy: -738.369 where: short stacking energy: -311.458 Base-Backbone interact. energy: -2.036 local terms energy: -285.971042 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -44.588 tors. eta vs tors. theta energy: -86.717 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1007.363669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.363669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.098543 (E_RNA) where: Base-Base interactions energy: -699.815 where: short stacking energy: -278.168 Base-Backbone interact. energy: -1.532 local terms energy: -306.751240 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -49.297 tors. eta vs tors. theta energy: -85.541 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -956.928728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.928728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.399277 (E_RNA) where: Base-Base interactions energy: -686.963 where: short stacking energy: -284.407 Base-Backbone interact. energy: -0.270 local terms energy: -270.166148 where: bonds (distance) C4'-P energy: -57.145 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -55.284 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -85.665 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -959.688459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.688459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.829344 (E_RNA) where: Base-Base interactions energy: -694.119 where: short stacking energy: -277.676 Base-Backbone interact. energy: -0.715 local terms energy: -265.995577 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -54.317 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -85.337 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -873.986273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.986273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.372836 (E_RNA) where: Base-Base interactions energy: -624.051 where: short stacking energy: -240.740 Base-Backbone interact. energy: 2.200 local terms energy: -252.521432 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -69.069 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -807.884728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.884728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.130039 (E_RNA) where: Base-Base interactions energy: -583.605 where: short stacking energy: -238.759 Base-Backbone interact. energy: 2.955 local terms energy: -228.480723 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -67.776 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -727.057472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.057472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.465812 (E_RNA) where: Base-Base interactions energy: -533.459 where: short stacking energy: -222.550 Base-Backbone interact. energy: -0.083 local terms energy: -201.923224 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 8.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1099.144302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.144302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.564857 (E_RNA) where: Base-Base interactions energy: -768.744 where: short stacking energy: -306.978 Base-Backbone interact. energy: -1.384 local terms energy: -329.435949 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -63.216 flat angles C4'-P-C4' energy: -69.747 flat angles P-C4'-P energy: -45.790 tors. eta vs tors. theta energy: -96.510 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1063.023259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.023259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.298283 (E_RNA) where: Base-Base interactions energy: -757.733 where: short stacking energy: -303.753 Base-Backbone interact. energy: -0.486 local terms energy: -305.079816 where: bonds (distance) C4'-P energy: -62.241 bonds (distance) P-C4' energy: -63.403 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -85.093 Dist. restrs. and SS energy: 0.275 (S_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: 398 Temperature: 1.000000 Total energy: -1043.859995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.859995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.959222 (E_RNA) where: Base-Base interactions energy: -749.907 where: short stacking energy: -317.904 Base-Backbone interact. energy: 1.729 local terms energy: -295.781057 where: bonds (distance) C4'-P energy: -55.201 bonds (distance) P-C4' energy: -60.071 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -87.573 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1045.742459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.742459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.094583 (E_RNA) where: Base-Base interactions energy: -742.089 where: short stacking energy: -314.257 Base-Backbone interact. energy: -1.206 local terms energy: -304.798864 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -65.729 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -91.973 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -988.993363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.993363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.558568 (E_RNA) where: Base-Base interactions energy: -698.164 where: short stacking energy: -285.261 Base-Backbone interact. energy: -0.344 local terms energy: -292.051126 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -58.169 flat angles C4'-P-C4' energy: -64.457 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -82.388 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -967.145257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.145257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.476597 (E_RNA) where: Base-Base interactions energy: -680.293 where: short stacking energy: -271.150 Base-Backbone interact. energy: -0.920 local terms energy: -286.263146 where: bonds (distance) C4'-P energy: -55.893 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -89.806 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -916.503274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.503274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.694327 (E_RNA) where: Base-Base interactions energy: -653.262 where: short stacking energy: -270.680 Base-Backbone interact. energy: -0.362 local terms energy: -263.070637 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -76.850 Dist. restrs. and SS energy: 0.191 (S_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: 398 Temperature: 1.250000 Total energy: -937.765154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.765154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.057625 (E_RNA) where: Base-Base interactions energy: -679.893 where: short stacking energy: -277.523 Base-Backbone interact. energy: -1.636 local terms energy: -256.528113 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -82.349 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -860.491618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.491618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.576780 (E_RNA) where: Base-Base interactions energy: -603.109 where: short stacking energy: -246.644 Base-Backbone interact. energy: -3.007 local terms energy: -255.460749 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -69.386 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -689.982143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.982143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.960557 (E_RNA) where: Base-Base interactions energy: -488.305 where: short stacking energy: -200.276 Base-Backbone interact. energy: -1.186 local terms energy: -207.469466 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1073.972595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.972595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.555232 (E_RNA) where: Base-Base interactions energy: -755.423 where: short stacking energy: -324.012 Base-Backbone interact. energy: -0.168 local terms energy: -318.964689 where: bonds (distance) C4'-P energy: -56.421 bonds (distance) P-C4' energy: -61.098 flat angles C4'-P-C4' energy: -63.221 flat angles P-C4'-P energy: -41.140 tors. eta vs tors. theta energy: -97.085 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1047.885312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.885312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.098780 (E_RNA) where: Base-Base interactions energy: -736.957 where: short stacking energy: -302.686 Base-Backbone interact. energy: 0.062 local terms energy: -311.203777 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -60.645 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -92.933 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1039.844410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.844410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.051562 (E_RNA) where: Base-Base interactions energy: -744.292 where: short stacking energy: -303.476 Base-Backbone interact. energy: -1.375 local terms energy: -294.384333 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -84.563 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1009.682406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.682406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.277909 (E_RNA) where: Base-Base interactions energy: -713.836 where: short stacking energy: -301.058 Base-Backbone interact. energy: -0.958 local terms energy: -295.483413 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -65.572 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -90.188 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1000.814994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.814994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.066582 (E_RNA) where: Base-Base interactions energy: -719.801 where: short stacking energy: -310.896 Base-Backbone interact. energy: -0.653 local terms energy: -280.611868 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -92.551 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -946.007738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.007738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.467372 (E_RNA) where: Base-Base interactions energy: -661.284 where: short stacking energy: -266.910 Base-Backbone interact. energy: -0.893 local terms energy: -284.290219 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -86.442 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -945.146545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.146545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.554402 (E_RNA) where: Base-Base interactions energy: -670.617 where: short stacking energy: -272.331 Base-Backbone interact. energy: -0.400 local terms energy: -274.537464 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -58.128 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -80.318 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -926.182286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.182286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.451456 (E_RNA) where: Base-Base interactions energy: -660.437 where: short stacking energy: -275.787 Base-Backbone interact. energy: 3.330 local terms energy: -271.344087 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -87.491 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -891.758412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.758412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.963492 (E_RNA) where: Base-Base interactions energy: -646.641 where: short stacking energy: -259.413 Base-Backbone interact. energy: 4.385 local terms energy: -250.707216 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -71.945 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -716.494713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.494713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.443302 (E_RNA) where: Base-Base interactions energy: -507.239 where: short stacking energy: -204.493 Base-Backbone interact. energy: -0.386 local terms energy: -217.818189 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 8.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1070.621792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.621792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.841806 (E_RNA) where: Base-Base interactions energy: -762.957 where: short stacking energy: -321.213 Base-Backbone interact. energy: -0.539 local terms energy: -307.345739 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -50.261 tors. eta vs tors. theta energy: -93.350 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1034.564043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.564043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.536783 (E_RNA) where: Base-Base interactions energy: -729.033 where: short stacking energy: -294.622 Base-Backbone interact. energy: -0.426 local terms energy: -306.078355 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -58.726 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -45.764 tors. eta vs tors. theta energy: -91.156 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1029.481660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.481660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.861480 (E_RNA) where: Base-Base interactions energy: -732.249 where: short stacking energy: -285.410 Base-Backbone interact. energy: -1.694 local terms energy: -295.918102 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -90.228 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1024.162128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.162128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.655209 (E_RNA) where: Base-Base interactions energy: -732.321 where: short stacking energy: -301.847 Base-Backbone interact. energy: 0.048 local terms energy: -292.382339 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -65.193 flat angles P-C4'-P energy: -46.613 tors. eta vs tors. theta energy: -93.677 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -995.688922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.688922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.285402 (E_RNA) where: Base-Base interactions energy: -702.117 where: short stacking energy: -307.267 Base-Backbone interact. energy: 0.179 local terms energy: -294.346963 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -66.516 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -92.116 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -926.885361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.885361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.872968 (E_RNA) where: Base-Base interactions energy: -679.928 where: short stacking energy: -272.825 Base-Backbone interact. energy: -0.889 local terms energy: -247.056203 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -67.954 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -951.082322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.082322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.243860 (E_RNA) where: Base-Base interactions energy: -668.284 where: short stacking energy: -263.786 Base-Backbone interact. energy: -0.357 local terms energy: -283.603580 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -84.613 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -905.341012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.341012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.106406 (E_RNA) where: Base-Base interactions energy: -644.218 where: short stacking energy: -279.504 Base-Backbone interact. energy: -1.876 local terms energy: -260.012440 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -61.717 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -72.724 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -876.151404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.151404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.950495 (E_RNA) where: Base-Base interactions energy: -619.691 where: short stacking energy: -236.368 Base-Backbone interact. energy: -1.343 local terms energy: -255.916622 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -63.982 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -730.861442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.861442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.916846 (E_RNA) where: Base-Base interactions energy: -507.387 where: short stacking energy: -204.393 Base-Backbone interact. energy: 1.103 local terms energy: -228.632595 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1077.300152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.300152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.794142 (E_RNA) where: Base-Base interactions energy: -755.921 where: short stacking energy: -320.784 Base-Backbone interact. energy: -0.210 local terms energy: -321.663609 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -60.111 flat angles C4'-P-C4' energy: -66.620 flat angles P-C4'-P energy: -45.995 tors. eta vs tors. theta energy: -93.970 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1054.084634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.084634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.577379 (E_RNA) where: Base-Base interactions energy: -758.445 where: short stacking energy: -323.554 Base-Backbone interact. energy: -1.148 local terms energy: -294.984336 where: bonds (distance) C4'-P energy: -56.494 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -57.876 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -90.671 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1035.717367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.717367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.308411 (E_RNA) where: Base-Base interactions energy: -740.450 where: short stacking energy: -294.074 Base-Backbone interact. energy: -1.120 local terms energy: -294.738119 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -57.334 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -45.866 tors. eta vs tors. theta energy: -84.795 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1012.089978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.089978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.889774 (E_RNA) where: Base-Base interactions energy: -709.941 where: short stacking energy: -286.441 Base-Backbone interact. energy: -0.001 local terms energy: -303.948161 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -58.932 flat angles C4'-P-C4' energy: -64.663 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -90.049 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -990.757750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.757750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.383815 (E_RNA) where: Base-Base interactions energy: -723.823 where: short stacking energy: -290.383 Base-Backbone interact. energy: 3.351 local terms energy: -270.911865 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -43.063 tors. eta vs tors. theta energy: -89.009 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -974.770304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.770304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.337149 (E_RNA) where: Base-Base interactions energy: -684.603 where: short stacking energy: -288.529 Base-Backbone interact. energy: -0.825 local terms energy: -290.908702 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -88.362 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -904.921054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.921054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.194230 (E_RNA) where: Base-Base interactions energy: -648.463 where: short stacking energy: -278.002 Base-Backbone interact. energy: -1.554 local terms energy: -255.177424 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -73.603 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -877.249048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.249048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.313991 (E_RNA) where: Base-Base interactions energy: -638.925 where: short stacking energy: -260.974 Base-Backbone interact. energy: 0.551 local terms energy: -239.939205 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -75.031 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -844.785433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.785433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.665197 (E_RNA) where: Base-Base interactions energy: -615.486 where: short stacking energy: -235.655 Base-Backbone interact. energy: 0.127 local terms energy: -230.306123 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -70.297 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -707.500661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.500661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.124628 (E_RNA) where: Base-Base interactions energy: -510.730 where: short stacking energy: -192.673 Base-Backbone interact. energy: -2.122 local terms energy: -206.271850 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 11.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1085.290104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.290104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.980782 (E_RNA) where: Base-Base interactions energy: -763.867 where: short stacking energy: -310.415 Base-Backbone interact. energy: -0.685 local terms energy: -321.429440 where: bonds (distance) C4'-P energy: -55.020 bonds (distance) P-C4' energy: -59.380 flat angles C4'-P-C4' energy: -63.672 flat angles P-C4'-P energy: -47.523 tors. eta vs tors. theta energy: -95.834 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1077.778899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.778899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.319784 (E_RNA) where: Base-Base interactions energy: -760.606 where: short stacking energy: -326.124 Base-Backbone interact. energy: -0.454 local terms energy: -317.259095 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -63.702 flat angles P-C4'-P energy: -50.129 tors. eta vs tors. theta energy: -98.656 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1058.644595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.644595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.829371 (E_RNA) where: Base-Base interactions energy: -733.141 where: short stacking energy: -310.430 Base-Backbone interact. energy: -0.380 local terms energy: -325.307543 where: bonds (distance) C4'-P energy: -57.622 bonds (distance) P-C4' energy: -63.529 flat angles C4'-P-C4' energy: -65.682 flat angles P-C4'-P energy: -47.545 tors. eta vs tors. theta energy: -90.929 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1006.604658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.604658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.835893 (E_RNA) where: Base-Base interactions energy: -706.347 where: short stacking energy: -278.730 Base-Backbone interact. energy: -0.423 local terms energy: -300.065095 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -65.310 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -92.254 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1026.800391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.800391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.533973 (E_RNA) where: Base-Base interactions energy: -721.285 where: short stacking energy: -301.196 Base-Backbone interact. energy: -0.367 local terms energy: -305.881908 where: bonds (distance) C4'-P energy: -58.859 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -97.543 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -957.822705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.822705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.101293 (E_RNA) where: Base-Base interactions energy: -684.153 where: short stacking energy: -288.873 Base-Backbone interact. energy: -0.411 local terms energy: -274.537649 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -60.882 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -84.465 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -930.533138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.533138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.189763 (E_RNA) where: Base-Base interactions energy: -680.283 where: short stacking energy: -275.720 Base-Backbone interact. energy: 0.955 local terms energy: -252.862004 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -81.762 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -881.250689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.250689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.755057 (E_RNA) where: Base-Base interactions energy: -626.058 where: short stacking energy: -248.400 Base-Backbone interact. energy: -2.192 local terms energy: -253.505094 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -65.142 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -803.355259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.355259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.726094 (E_RNA) where: Base-Base interactions energy: -556.791 where: short stacking energy: -224.076 Base-Backbone interact. energy: -0.990 local terms energy: -245.945044 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -60.932 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -682.243616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.243616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.900697 (E_RNA) where: Base-Base interactions energy: -474.911 where: short stacking energy: -194.888 Base-Backbone interact. energy: 1.377 local terms energy: -214.366808 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -54.687 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1087.969495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.969495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.262210 (E_RNA) where: Base-Base interactions energy: -776.050 where: short stacking energy: -296.606 Base-Backbone interact. energy: -0.428 local terms energy: -311.784850 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -56.913 flat angles C4'-P-C4' energy: -64.820 flat angles P-C4'-P energy: -52.754 tors. eta vs tors. theta energy: -85.609 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1078.820210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.820210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.502261 (E_RNA) where: Base-Base interactions energy: -765.315 where: short stacking energy: -325.042 Base-Backbone interact. energy: -1.018 local terms energy: -313.169279 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -58.048 flat angles C4'-P-C4' energy: -59.476 flat angles P-C4'-P energy: -51.372 tors. eta vs tors. theta energy: -93.258 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1055.944841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.944841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.339766 (E_RNA) where: Base-Base interactions energy: -744.002 where: short stacking energy: -315.257 Base-Backbone interact. energy: -0.574 local terms energy: -311.763791 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -56.610 flat angles C4'-P-C4' energy: -66.831 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -98.356 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1025.123151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.123151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.667722 (E_RNA) where: Base-Base interactions energy: -732.872 where: short stacking energy: -302.128 Base-Backbone interact. energy: -0.268 local terms energy: -292.528464 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -94.529 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -989.773610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.773610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.171147 (E_RNA) where: Base-Base interactions energy: -701.926 where: short stacking energy: -303.162 Base-Backbone interact. energy: 3.787 local terms energy: -293.032124 where: bonds (distance) C4'-P energy: -56.144 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -62.287 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -93.506 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -984.617260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.617260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.764094 (E_RNA) where: Base-Base interactions energy: -673.705 where: short stacking energy: -271.566 Base-Backbone interact. energy: 0.176 local terms energy: -313.234710 where: bonds (distance) C4'-P energy: -58.571 bonds (distance) P-C4' energy: -61.652 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -86.196 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -906.610168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.610168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.102373 (E_RNA) where: Base-Base interactions energy: -642.208 where: short stacking energy: -258.733 Base-Backbone interact. energy: -1.925 local terms energy: -263.969723 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -59.233 flat angles P-C4'-P energy: -45.494 tors. eta vs tors. theta energy: -66.060 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -845.224695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.224695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.273489 (E_RNA) where: Base-Base interactions energy: -588.061 where: short stacking energy: -242.089 Base-Backbone interact. energy: -0.488 local terms energy: -257.724270 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -65.125 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -838.612845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.612845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.985016 (E_RNA) where: Base-Base interactions energy: -594.470 where: short stacking energy: -230.446 Base-Backbone interact. energy: -0.388 local terms energy: -245.127705 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -65.885 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -691.771410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.771410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.206468 (E_RNA) where: Base-Base interactions energy: -489.891 where: short stacking energy: -204.753 Base-Backbone interact. energy: 1.325 local terms energy: -214.640886 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: 11.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1082.307219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.307219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.462966 (E_RNA) where: Base-Base interactions energy: -778.704 where: short stacking energy: -296.042 Base-Backbone interact. energy: 0.204 local terms energy: -303.962767 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -58.839 flat angles C4'-P-C4' energy: -60.960 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -91.133 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1059.712628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.712628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.109046 (E_RNA) where: Base-Base interactions energy: -747.627 where: short stacking energy: -320.680 Base-Backbone interact. energy: -0.512 local terms energy: -311.970176 where: bonds (distance) C4'-P energy: -57.006 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -62.540 flat angles P-C4'-P energy: -43.131 tors. eta vs tors. theta energy: -89.550 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1055.510882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.510882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.875468 (E_RNA) where: Base-Base interactions energy: -738.300 where: short stacking energy: -303.844 Base-Backbone interact. energy: -0.513 local terms energy: -318.062657 where: bonds (distance) C4'-P energy: -58.793 bonds (distance) P-C4' energy: -55.987 flat angles C4'-P-C4' energy: -59.605 flat angles P-C4'-P energy: -51.935 tors. eta vs tors. theta energy: -91.743 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1031.526994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.526994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.968596 (E_RNA) where: Base-Base interactions energy: -743.243 where: short stacking energy: -308.784 Base-Backbone interact. energy: -0.615 local terms energy: -288.110575 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -62.807 flat angles P-C4'-P energy: -43.586 tors. eta vs tors. theta energy: -87.026 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1023.027500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.027500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.405270 (E_RNA) where: Base-Base interactions energy: -719.443 where: short stacking energy: -298.902 Base-Backbone interact. energy: -0.072 local terms energy: -303.889677 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -62.101 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -93.641 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -948.179421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.179421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.620027 (E_RNA) where: Base-Base interactions energy: -684.635 where: short stacking energy: -268.739 Base-Backbone interact. energy: -0.627 local terms energy: -263.357949 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -79.082 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -946.663649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.663649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.649003 (E_RNA) where: Base-Base interactions energy: -680.305 where: short stacking energy: -277.454 Base-Backbone interact. energy: -0.706 local terms energy: -266.637732 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -78.475 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -856.332696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.332696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.810450 (E_RNA) where: Base-Base interactions energy: -597.707 where: short stacking energy: -226.839 Base-Backbone interact. energy: 0.660 local terms energy: -259.763152 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -68.640 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -823.931964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.931964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.208545 (E_RNA) where: Base-Base interactions energy: -582.553 where: short stacking energy: -222.009 Base-Backbone interact. energy: -1.983 local terms energy: -239.673102 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -62.558 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -690.191923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.191923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.277476 (E_RNA) where: Base-Base interactions energy: -488.001 where: short stacking energy: -208.087 Base-Backbone interact. energy: 1.906 local terms energy: -217.182565 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -57.577 Dist. restrs. and SS energy: 13.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1100.963061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.963061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.762405 (E_RNA) where: Base-Base interactions energy: -774.242 where: short stacking energy: -307.215 Base-Backbone interact. energy: -2.060 local terms energy: -325.460959 where: bonds (distance) C4'-P energy: -57.466 bonds (distance) P-C4' energy: -63.686 flat angles C4'-P-C4' energy: -63.964 flat angles P-C4'-P energy: -47.660 tors. eta vs tors. theta energy: -92.685 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1068.264434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.264434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.140081 (E_RNA) where: Base-Base interactions energy: -748.928 where: short stacking energy: -324.445 Base-Backbone interact. energy: -0.170 local terms energy: -320.041211 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -70.432 flat angles P-C4'-P energy: -50.164 tors. eta vs tors. theta energy: -97.314 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1058.543232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.543232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.000684 (E_RNA) where: Base-Base interactions energy: -743.762 where: short stacking energy: -314.577 Base-Backbone interact. energy: -0.668 local terms energy: -314.571009 where: bonds (distance) C4'-P energy: -55.873 bonds (distance) P-C4' energy: -61.532 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -95.138 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1022.443832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.443832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.118587 (E_RNA) where: Base-Base interactions energy: -728.437 where: short stacking energy: -310.149 Base-Backbone interact. energy: -0.629 local terms energy: -294.052506 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -57.794 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -96.262 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -994.868745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.868745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.720703 (E_RNA) where: Base-Base interactions energy: -712.515 where: short stacking energy: -297.963 Base-Backbone interact. energy: -0.389 local terms energy: -282.816458 where: bonds (distance) C4'-P energy: -52.916 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -87.446 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -949.272138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.272138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.575728 (E_RNA) where: Base-Base interactions energy: -678.661 where: short stacking energy: -274.805 Base-Backbone interact. energy: -1.133 local terms energy: -269.781283 where: bonds (distance) C4'-P energy: -52.437 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -80.762 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -903.668086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.668086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.605576 (E_RNA) where: Base-Base interactions energy: -656.208 where: short stacking energy: -258.188 Base-Backbone interact. energy: 0.079 local terms energy: -248.476176 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -56.921 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -73.215 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -842.385120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.385120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.468910 (E_RNA) where: Base-Base interactions energy: -606.836 where: short stacking energy: -246.751 Base-Backbone interact. energy: -0.202 local terms energy: -236.430089 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -59.064 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -785.752877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.752877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.380504 (E_RNA) where: Base-Base interactions energy: -578.526 where: short stacking energy: -246.029 Base-Backbone interact. energy: -1.053 local terms energy: -206.801314 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -59.772 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -677.934516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.934516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.881893 (E_RNA) where: Base-Base interactions energy: -471.414 where: short stacking energy: -202.048 Base-Backbone interact. energy: -0.742 local terms energy: -217.725595 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 11.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1082.535403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.535403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.232826 (E_RNA) where: Base-Base interactions energy: -755.332 where: short stacking energy: -312.021 Base-Backbone interact. energy: -1.971 local terms energy: -325.930387 where: bonds (distance) C4'-P energy: -59.064 bonds (distance) P-C4' energy: -64.615 flat angles C4'-P-C4' energy: -66.813 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -92.378 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1058.981931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.981931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.582458 (E_RNA) where: Base-Base interactions energy: -732.844 where: short stacking energy: -315.281 Base-Backbone interact. energy: -0.259 local terms energy: -327.478795 where: bonds (distance) C4'-P energy: -56.548 bonds (distance) P-C4' energy: -60.937 flat angles C4'-P-C4' energy: -64.010 flat angles P-C4'-P energy: -45.956 tors. eta vs tors. theta energy: -100.028 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1037.392632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.392632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.274565 (E_RNA) where: Base-Base interactions energy: -736.850 where: short stacking energy: -307.789 Base-Backbone interact. energy: -1.110 local terms energy: -300.314046 where: bonds (distance) C4'-P energy: -53.311 bonds (distance) P-C4' energy: -56.978 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -47.704 tors. eta vs tors. theta energy: -87.391 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1039.373348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.373348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.762009 (E_RNA) where: Base-Base interactions energy: -729.214 where: short stacking energy: -302.545 Base-Backbone interact. energy: -0.112 local terms energy: -310.435414 where: bonds (distance) C4'-P energy: -57.762 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -96.361 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -992.866522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.866522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.204244 (E_RNA) where: Base-Base interactions energy: -702.667 where: short stacking energy: -276.397 Base-Backbone interact. energy: -0.646 local terms energy: -289.891123 where: bonds (distance) C4'-P energy: -51.895 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -87.208 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -962.844093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.844093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.872409 (E_RNA) where: Base-Base interactions energy: -676.036 where: short stacking energy: -277.275 Base-Backbone interact. energy: 2.806 local terms energy: -290.642995 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -61.725 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -77.186 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -903.791038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.791038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.627571 (E_RNA) where: Base-Base interactions energy: -627.077 where: short stacking energy: -248.432 Base-Backbone interact. energy: 0.527 local terms energy: -278.077082 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -60.995 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -65.713 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -902.571877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.571877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.460033 (E_RNA) where: Base-Base interactions energy: -650.053 where: short stacking energy: -255.994 Base-Backbone interact. energy: -1.088 local terms energy: -253.318825 where: bonds (distance) C4'-P energy: -55.299 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -78.337 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -819.537949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.537949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.857290 (E_RNA) where: Base-Base interactions energy: -583.927 where: short stacking energy: -233.217 Base-Backbone interact. energy: 0.450 local terms energy: -236.380144 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -55.610 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -61.862 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -672.293615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.293615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.558160 (E_RNA) where: Base-Base interactions energy: -460.113 where: short stacking energy: -193.920 Base-Backbone interact. energy: 0.933 local terms energy: -218.378166 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1081.461588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.461588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.390101 (E_RNA) where: Base-Base interactions energy: -775.208 where: short stacking energy: -312.505 Base-Backbone interact. energy: -1.183 local terms energy: -305.999250 where: bonds (distance) C4'-P energy: -55.331 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -62.652 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -95.081 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1057.365852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.365852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.024900 (E_RNA) where: Base-Base interactions energy: -750.132 where: short stacking energy: -301.675 Base-Backbone interact. energy: -0.219 local terms energy: -307.673490 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -62.495 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -93.250 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1026.269030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.269030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.769408 (E_RNA) where: Base-Base interactions energy: -712.498 where: short stacking energy: -292.729 Base-Backbone interact. energy: -0.740 local terms energy: -313.532290 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -59.594 flat angles C4'-P-C4' energy: -63.149 flat angles P-C4'-P energy: -48.589 tors. eta vs tors. theta energy: -93.490 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1045.723858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.723858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.650330 (E_RNA) where: Base-Base interactions energy: -733.946 where: short stacking energy: -313.899 Base-Backbone interact. energy: -0.669 local terms energy: -312.035825 where: bonds (distance) C4'-P energy: -58.776 bonds (distance) P-C4' energy: -61.369 flat angles C4'-P-C4' energy: -58.991 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -96.306 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1000.760302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.760302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.565757 (E_RNA) where: Base-Base interactions energy: -706.860 where: short stacking energy: -289.628 Base-Backbone interact. energy: -0.942 local terms energy: -293.763459 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -58.479 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -88.026 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -960.717635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.717635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.652327 (E_RNA) where: Base-Base interactions energy: -687.693 where: short stacking energy: -289.611 Base-Backbone interact. energy: -0.656 local terms energy: -273.303339 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -86.605 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -905.230784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.230784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.982488 (E_RNA) where: Base-Base interactions energy: -654.342 where: short stacking energy: -263.083 Base-Backbone interact. energy: -1.190 local terms energy: -250.450217 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -71.248 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -880.708301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.708301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.296006 (E_RNA) where: Base-Base interactions energy: -622.848 where: short stacking energy: -257.400 Base-Backbone interact. energy: 0.486 local terms energy: -258.933522 where: bonds (distance) C4'-P energy: -58.176 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -72.636 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -854.399353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.399353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.283381 (E_RNA) where: Base-Base interactions energy: -609.806 where: short stacking energy: -256.646 Base-Backbone interact. energy: -0.320 local terms energy: -247.157819 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -72.352 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -670.132426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.132426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.407505 (E_RNA) where: Base-Base interactions energy: -491.834 where: short stacking energy: -195.989 Base-Backbone interact. energy: -0.853 local terms energy: -185.720165 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 8.275 (S_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: 408 Temperature: 0.900000 Total energy: -1078.539256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.539256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.085339 (E_RNA) where: Base-Base interactions energy: -762.003 where: short stacking energy: -313.025 Base-Backbone interact. energy: -0.655 local terms energy: -316.426982 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -67.552 flat angles P-C4'-P energy: -46.925 tors. eta vs tors. theta energy: -94.704 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1066.721007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.721007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.136431 (E_RNA) where: Base-Base interactions energy: -757.268 where: short stacking energy: -309.884 Base-Backbone interact. energy: -1.033 local terms energy: -308.835268 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -65.562 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -94.626 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1051.570480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.570480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.874914 (E_RNA) where: Base-Base interactions energy: -750.302 where: short stacking energy: -307.158 Base-Backbone interact. energy: 0.017 local terms energy: -301.589277 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -48.560 tors. eta vs tors. theta energy: -96.770 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1020.013910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.013910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.377163 (E_RNA) where: Base-Base interactions energy: -711.163 where: short stacking energy: -306.782 Base-Backbone interact. energy: -0.126 local terms energy: -309.087631 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -56.677 flat angles C4'-P-C4' energy: -62.588 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -94.022 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1019.000198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.000198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.434758 (E_RNA) where: Base-Base interactions energy: -716.946 where: short stacking energy: -305.324 Base-Backbone interact. energy: -0.930 local terms energy: -301.559271 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -65.393 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -94.975 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -963.581937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.581937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.155262 (E_RNA) where: Base-Base interactions energy: -680.127 where: short stacking energy: -296.020 Base-Backbone interact. energy: -0.419 local terms energy: -283.609010 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -87.933 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -894.981253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.981253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.400342 (E_RNA) where: Base-Base interactions energy: -644.751 where: short stacking energy: -248.788 Base-Backbone interact. energy: -1.666 local terms energy: -248.983490 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -44.910 tors. eta vs tors. theta energy: -69.725 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -870.535283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.535283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.237625 (E_RNA) where: Base-Base interactions energy: -622.114 where: short stacking energy: -260.180 Base-Backbone interact. energy: -0.970 local terms energy: -249.153784 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -76.218 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -833.367836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.367836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.125257 (E_RNA) where: Base-Base interactions energy: -584.143 where: short stacking energy: -238.960 Base-Backbone interact. energy: 1.261 local terms energy: -251.242677 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -63.802 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -723.669906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.669906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.606293 (E_RNA) where: Base-Base interactions energy: -505.949 where: short stacking energy: -211.684 Base-Backbone interact. energy: 3.386 local terms energy: -233.043482 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -53.967 Dist. restrs. and SS energy: 11.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1082.330949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.330949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.786060 (E_RNA) where: Base-Base interactions energy: -765.546 where: short stacking energy: -317.633 Base-Backbone interact. energy: -0.157 local terms energy: -317.083284 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -67.483 flat angles P-C4'-P energy: -44.696 tors. eta vs tors. theta energy: -99.604 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1072.261986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.261986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.972850 (E_RNA) where: Base-Base interactions energy: -758.792 where: short stacking energy: -323.102 Base-Backbone interact. energy: 0.043 local terms energy: -314.224588 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -59.736 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -45.511 tors. eta vs tors. theta energy: -97.617 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1038.137267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.137267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.575287 (E_RNA) where: Base-Base interactions energy: -732.876 where: short stacking energy: -301.660 Base-Backbone interact. energy: -0.734 local terms energy: -304.965557 where: bonds (distance) C4'-P energy: -62.301 bonds (distance) P-C4' energy: -57.879 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -44.946 tors. eta vs tors. theta energy: -88.407 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1014.217587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.217587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.830818 (E_RNA) where: Base-Base interactions energy: -720.947 where: short stacking energy: -312.132 Base-Backbone interact. energy: -2.437 local terms energy: -291.447162 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -62.449 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -91.470 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -982.806236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.806236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.232904 (E_RNA) where: Base-Base interactions energy: -703.307 where: short stacking energy: -294.296 Base-Backbone interact. energy: -0.060 local terms energy: -279.866623 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -90.256 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -985.364661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.364661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.296759 (E_RNA) where: Base-Base interactions energy: -714.386 where: short stacking energy: -288.381 Base-Backbone interact. energy: -0.968 local terms energy: -270.942611 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -88.018 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -875.615855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.615855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.995923 (E_RNA) where: Base-Base interactions energy: -621.281 where: short stacking energy: -251.384 Base-Backbone interact. energy: -0.035 local terms energy: -255.680281 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -62.439 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -71.395 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -871.918883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.918883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.960605 (E_RNA) where: Base-Base interactions energy: -624.555 where: short stacking energy: -251.487 Base-Backbone interact. energy: -1.055 local terms energy: -247.350116 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -67.025 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -808.926116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.926116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.490120 (E_RNA) where: Base-Base interactions energy: -582.947 where: short stacking energy: -233.970 Base-Backbone interact. energy: 0.167 local terms energy: -226.710844 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -57.919 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -769.063021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.063021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.605301 (E_RNA) where: Base-Base interactions energy: -555.753 where: short stacking energy: -220.483 Base-Backbone interact. energy: -0.089 local terms energy: -220.762828 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -60.241 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1079.767980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.767980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.089275 (E_RNA) where: Base-Base interactions energy: -759.257 where: short stacking energy: -326.775 Base-Backbone interact. energy: -1.393 local terms energy: -319.438967 where: bonds (distance) C4'-P energy: -58.341 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -66.990 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -98.312 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1053.980883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.980883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.061765 (E_RNA) where: Base-Base interactions energy: -745.717 where: short stacking energy: -319.910 Base-Backbone interact. energy: -1.181 local terms energy: -308.164199 where: bonds (distance) C4'-P energy: -60.451 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -61.590 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -85.841 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1029.950317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.950317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.469555 (E_RNA) where: Base-Base interactions energy: -734.101 where: short stacking energy: -297.446 Base-Backbone interact. energy: -0.365 local terms energy: -296.003782 where: bonds (distance) C4'-P energy: -56.021 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -62.791 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -87.513 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1014.729330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.729330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.268410 (E_RNA) where: Base-Base interactions energy: -722.864 where: short stacking energy: -303.281 Base-Backbone interact. energy: 1.238 local terms energy: -293.642751 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -66.073 flat angles P-C4'-P energy: -46.531 tors. eta vs tors. theta energy: -90.650 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -995.988765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.988765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.934164 (E_RNA) where: Base-Base interactions energy: -714.302 where: short stacking energy: -286.077 Base-Backbone interact. energy: -1.157 local terms energy: -281.475553 where: bonds (distance) C4'-P energy: -56.494 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -86.858 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -969.973714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.973714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.260703 (E_RNA) where: Base-Base interactions energy: -684.626 where: short stacking energy: -285.397 Base-Backbone interact. energy: -0.867 local terms energy: -284.768103 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -62.359 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -83.213 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -923.630214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.630214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.927616 (E_RNA) where: Base-Base interactions energy: -668.625 where: short stacking energy: -267.206 Base-Backbone interact. energy: -1.679 local terms energy: -253.623557 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -75.245 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -863.614434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.614434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.373356 (E_RNA) where: Base-Base interactions energy: -623.347 where: short stacking energy: -248.347 Base-Backbone interact. energy: -0.519 local terms energy: -240.507122 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -65.491 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -828.167390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.167390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.329132 (E_RNA) where: Base-Base interactions energy: -606.949 where: short stacking energy: -243.041 Base-Backbone interact. energy: -0.729 local terms energy: -223.650619 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -70.595 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -813.889966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.889966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.278969 (E_RNA) where: Base-Base interactions energy: -565.132 where: short stacking energy: -220.407 Base-Backbone interact. energy: 0.616 local terms energy: -249.762951 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -59.843 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1079.796212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.796212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.662119 (E_RNA) where: Base-Base interactions energy: -762.139 where: short stacking energy: -327.546 Base-Backbone interact. energy: -1.110 local terms energy: -317.412725 where: bonds (distance) C4'-P energy: -63.580 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -60.356 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -96.521 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1053.947375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.947375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.052273 (E_RNA) where: Base-Base interactions energy: -746.885 where: short stacking energy: -301.918 Base-Backbone interact. energy: -1.495 local terms energy: -306.672235 where: bonds (distance) C4'-P energy: -61.883 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -49.737 tors. eta vs tors. theta energy: -89.644 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1064.022907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.022907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.406765 (E_RNA) where: Base-Base interactions energy: -745.836 where: short stacking energy: -311.014 Base-Backbone interact. energy: 0.367 local terms energy: -318.938118 where: bonds (distance) C4'-P energy: -58.054 bonds (distance) P-C4' energy: -61.776 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -47.584 tors. eta vs tors. theta energy: -94.147 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1010.821769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.821769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.261076 (E_RNA) where: Base-Base interactions energy: -716.368 where: short stacking energy: -285.121 Base-Backbone interact. energy: -1.275 local terms energy: -293.618451 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -55.003 flat angles P-C4'-P energy: -43.286 tors. eta vs tors. theta energy: -83.030 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -976.375699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.375699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.718761 (E_RNA) where: Base-Base interactions energy: -690.848 where: short stacking energy: -293.074 Base-Backbone interact. energy: -0.494 local terms energy: -285.376437 where: bonds (distance) C4'-P energy: -55.332 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -62.778 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -86.149 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -980.153526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.153526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.496467 (E_RNA) where: Base-Base interactions energy: -679.703 where: short stacking energy: -297.578 Base-Backbone interact. energy: -1.250 local terms energy: -299.543875 where: bonds (distance) C4'-P energy: -54.661 bonds (distance) P-C4' energy: -56.721 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -89.174 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -904.659240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.659240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.322195 (E_RNA) where: Base-Base interactions energy: -646.700 where: short stacking energy: -273.201 Base-Backbone interact. energy: -0.409 local terms energy: -258.213917 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -56.105 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -79.001 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -860.367171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.367171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.071792 (E_RNA) where: Base-Base interactions energy: -607.089 where: short stacking energy: -252.631 Base-Backbone interact. energy: -0.801 local terms energy: -253.181576 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -44.268 tors. eta vs tors. theta energy: -63.239 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -821.219415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.219415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.021519 (E_RNA) where: Base-Base interactions energy: -570.113 where: short stacking energy: -226.597 Base-Backbone interact. energy: 1.449 local terms energy: -254.357414 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -65.335 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -774.719626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.719626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.854681 (E_RNA) where: Base-Base interactions energy: -553.370 where: short stacking energy: -234.250 Base-Backbone interact. energy: 1.375 local terms energy: -226.859610 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -61.962 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1086.934008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.934008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.406110 (E_RNA) where: Base-Base interactions energy: -766.724 where: short stacking energy: -300.504 Base-Backbone interact. energy: -0.962 local terms energy: -319.720188 where: bonds (distance) C4'-P energy: -65.935 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -63.208 flat angles P-C4'-P energy: -49.707 tors. eta vs tors. theta energy: -90.238 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1065.579828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.579828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.940378 (E_RNA) where: Base-Base interactions energy: -749.305 where: short stacking energy: -312.274 Base-Backbone interact. energy: -1.537 local terms energy: -315.098305 where: bonds (distance) C4'-P energy: -52.371 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -66.522 flat angles P-C4'-P energy: -42.498 tors. eta vs tors. theta energy: -92.105 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1045.393294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.393294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.451952 (E_RNA) where: Base-Base interactions energy: -742.342 where: short stacking energy: -289.364 Base-Backbone interact. energy: -1.072 local terms energy: -303.037139 where: bonds (distance) C4'-P energy: -57.376 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -57.428 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -93.830 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1010.666782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.666782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.438805 (E_RNA) where: Base-Base interactions energy: -732.652 where: short stacking energy: -291.388 Base-Backbone interact. energy: -0.647 local terms energy: -278.140121 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -61.960 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -87.057 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -982.837092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.837092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.220604 (E_RNA) where: Base-Base interactions energy: -687.011 where: short stacking energy: -287.367 Base-Backbone interact. energy: -0.747 local terms energy: -295.463101 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -61.944 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -92.402 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -956.508093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.508093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.098933 (E_RNA) where: Base-Base interactions energy: -670.937 where: short stacking energy: -291.526 Base-Backbone interact. energy: -0.784 local terms energy: -285.378438 where: bonds (distance) C4'-P energy: -59.938 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -82.967 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -878.075626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.075626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.149181 (E_RNA) where: Base-Base interactions energy: -624.636 where: short stacking energy: -243.071 Base-Backbone interact. energy: 2.149 local terms energy: -256.662220 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -70.504 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -869.836008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.836008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.461476 (E_RNA) where: Base-Base interactions energy: -627.476 where: short stacking energy: -245.848 Base-Backbone interact. energy: -1.772 local terms energy: -241.214014 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -74.596 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -824.108359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.108359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.910501 (E_RNA) where: Base-Base interactions energy: -607.408 where: short stacking energy: -242.940 Base-Backbone interact. energy: -1.156 local terms energy: -225.347150 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -66.948 Dist. restrs. and SS energy: 9.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -756.831826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.831826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.317338 (E_RNA) where: Base-Base interactions energy: -525.320 where: short stacking energy: -208.550 Base-Backbone interact. energy: -0.196 local terms energy: -232.801304 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1080.568694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.568694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.688497 (E_RNA) where: Base-Base interactions energy: -747.638 where: short stacking energy: -298.924 Base-Backbone interact. energy: -1.886 local terms energy: -331.164795 where: bonds (distance) C4'-P energy: -62.127 bonds (distance) P-C4' energy: -60.682 flat angles C4'-P-C4' energy: -66.720 flat angles P-C4'-P energy: -49.384 tors. eta vs tors. theta energy: -92.252 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1066.038013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.038013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.029711 (E_RNA) where: Base-Base interactions energy: -744.394 where: short stacking energy: -313.425 Base-Backbone interact. energy: -0.573 local terms energy: -322.063135 where: bonds (distance) C4'-P energy: -53.453 bonds (distance) P-C4' energy: -64.313 flat angles C4'-P-C4' energy: -64.461 flat angles P-C4'-P energy: -43.879 tors. eta vs tors. theta energy: -95.958 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1047.610623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.610623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.833114 (E_RNA) where: Base-Base interactions energy: -742.349 where: short stacking energy: -307.663 Base-Backbone interact. energy: -1.113 local terms energy: -304.370686 where: bonds (distance) C4'-P energy: -63.440 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -95.873 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1022.202098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.202098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.441687 (E_RNA) where: Base-Base interactions energy: -748.486 where: short stacking energy: -309.383 Base-Backbone interact. energy: -2.217 local terms energy: -271.738667 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -87.453 Dist. restrs. and SS energy: 0.240 (S_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: 413 Temperature: 1.100000 Total energy: -985.489313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.489313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.905399 (E_RNA) where: Base-Base interactions energy: -687.450 where: short stacking energy: -288.482 Base-Backbone interact. energy: -2.145 local terms energy: -296.310867 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -56.355 flat angles C4'-P-C4' energy: -62.502 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -94.031 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -974.617786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.617786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.202596 (E_RNA) where: Base-Base interactions energy: -692.281 where: short stacking energy: -287.735 Base-Backbone interact. energy: -0.900 local terms energy: -282.021733 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -90.571 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -912.413427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.413427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.077827 (E_RNA) where: Base-Base interactions energy: -649.284 where: short stacking energy: -265.254 Base-Backbone interact. energy: -0.647 local terms energy: -263.146828 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -80.476 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -895.707168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.707168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.381155 (E_RNA) where: Base-Base interactions energy: -652.048 where: short stacking energy: -268.485 Base-Backbone interact. energy: 1.439 local terms energy: -245.772791 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -77.707 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -846.681682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.681682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.082280 (E_RNA) where: Base-Base interactions energy: -597.816 where: short stacking energy: -248.955 Base-Backbone interact. energy: 0.806 local terms energy: -262.072176 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -65.815 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -73.917 Dist. restrs. and SS energy: 12.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -781.562444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.562444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.664793 (E_RNA) where: Base-Base interactions energy: -543.841 where: short stacking energy: -224.055 Base-Backbone interact. energy: -1.224 local terms energy: -237.599941 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -60.683 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1075.567910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.567910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.078918 (E_RNA) where: Base-Base interactions energy: -762.992 where: short stacking energy: -305.564 Base-Backbone interact. energy: -0.731 local terms energy: -312.356222 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -61.620 flat angles C4'-P-C4' energy: -59.037 flat angles P-C4'-P energy: -44.013 tors. eta vs tors. theta energy: -95.940 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1074.087170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.087170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.843726 (E_RNA) where: Base-Base interactions energy: -755.669 where: short stacking energy: -310.866 Base-Backbone interact. energy: -0.998 local terms energy: -318.177355 where: bonds (distance) C4'-P energy: -59.812 bonds (distance) P-C4' energy: -58.076 flat angles C4'-P-C4' energy: -63.912 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -94.988 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1037.620338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.620338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.305075 (E_RNA) where: Base-Base interactions energy: -730.664 where: short stacking energy: -314.660 Base-Backbone interact. energy: -0.636 local terms energy: -307.005322 where: bonds (distance) C4'-P energy: -57.446 bonds (distance) P-C4' energy: -57.508 flat angles C4'-P-C4' energy: -59.297 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -90.382 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1012.506844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.506844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.737981 (E_RNA) where: Base-Base interactions energy: -721.726 where: short stacking energy: -298.142 Base-Backbone interact. energy: -1.363 local terms energy: -290.649644 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -66.777 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -83.208 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1002.950271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.950271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.707387 (E_RNA) where: Base-Base interactions energy: -717.909 where: short stacking energy: -300.243 Base-Backbone interact. energy: -0.532 local terms energy: -285.266432 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -59.111 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -86.257 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -945.742563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.742563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.602082 (E_RNA) where: Base-Base interactions energy: -658.924 where: short stacking energy: -265.574 Base-Backbone interact. energy: 0.079 local terms energy: -287.756321 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -86.196 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -916.743679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.743679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.123195 (E_RNA) where: Base-Base interactions energy: -645.516 where: short stacking energy: -259.856 Base-Backbone interact. energy: 0.413 local terms energy: -272.020135 where: bonds (distance) C4'-P energy: -58.118 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -83.510 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -863.593812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.593812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.192546 (E_RNA) where: Base-Base interactions energy: -627.852 where: short stacking energy: -254.961 Base-Backbone interact. energy: -0.312 local terms energy: -236.028941 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -69.167 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -829.225440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.225440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.330458 (E_RNA) where: Base-Base interactions energy: -580.633 where: short stacking energy: -244.279 Base-Backbone interact. energy: 1.387 local terms energy: -255.084113 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -64.916 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -75.137 Dist. restrs. and SS energy: 5.105 (S_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: 414 Temperature: 1.350000 Total energy: -805.545877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.545877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.485888 (E_RNA) where: Base-Base interactions energy: -566.244 where: short stacking energy: -228.926 Base-Backbone interact. energy: -1.071 local terms energy: -241.170460 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -59.094 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1093.058016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.058016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.393453 (E_RNA) where: Base-Base interactions energy: -770.947 where: short stacking energy: -315.611 Base-Backbone interact. energy: 0.227 local terms energy: -322.673488 where: bonds (distance) C4'-P energy: -60.460 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -70.964 flat angles P-C4'-P energy: -43.700 tors. eta vs tors. theta energy: -92.727 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1071.364833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.364833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.887986 (E_RNA) where: Base-Base interactions energy: -758.174 where: short stacking energy: -322.479 Base-Backbone interact. energy: -0.408 local terms energy: -313.306944 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -72.952 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -87.489 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1031.105496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.105496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.395185 (E_RNA) where: Base-Base interactions energy: -725.401 where: short stacking energy: -295.658 Base-Backbone interact. energy: -0.839 local terms energy: -305.155208 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -56.582 flat angles C4'-P-C4' energy: -62.184 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -96.144 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1016.388042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.388042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.932314 (E_RNA) where: Base-Base interactions energy: -720.644 where: short stacking energy: -292.947 Base-Backbone interact. energy: -1.048 local terms energy: -295.240717 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -56.432 flat angles C4'-P-C4' energy: -63.159 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -83.862 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -996.682438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.682438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.092045 (E_RNA) where: Base-Base interactions energy: -722.398 where: short stacking energy: -288.404 Base-Backbone interact. energy: 2.513 local terms energy: -277.207683 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -63.025 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -87.194 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -981.153838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.153838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.998030 (E_RNA) where: Base-Base interactions energy: -713.728 where: short stacking energy: -298.576 Base-Backbone interact. energy: -1.243 local terms energy: -267.026791 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -87.938 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -919.490555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.490555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.877837 (E_RNA) where: Base-Base interactions energy: -642.763 where: short stacking energy: -263.694 Base-Backbone interact. energy: 3.502 local terms energy: -280.617415 where: bonds (distance) C4'-P energy: -58.009 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -82.758 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -887.278442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.278442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.171651 (E_RNA) where: Base-Base interactions energy: -614.596 where: short stacking energy: -254.771 Base-Backbone interact. energy: 2.154 local terms energy: -275.729924 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -58.764 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -73.483 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -840.597458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.597458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.657690 (E_RNA) where: Base-Base interactions energy: -588.692 where: short stacking energy: -247.503 Base-Backbone interact. energy: -0.432 local terms energy: -256.533704 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -77.695 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -755.228852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.228852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.162277 (E_RNA) where: Base-Base interactions energy: -554.327 where: short stacking energy: -208.095 Base-Backbone interact. energy: -1.287 local terms energy: -200.548760 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -55.032 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1073.234731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.234731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.594301 (E_RNA) where: Base-Base interactions energy: -755.812 where: short stacking energy: -312.171 Base-Backbone interact. energy: -1.453 local terms energy: -316.328694 where: bonds (distance) C4'-P energy: -58.408 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -60.868 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -96.533 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1056.134358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.134358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.419659 (E_RNA) where: Base-Base interactions energy: -741.206 where: short stacking energy: -309.959 Base-Backbone interact. energy: 0.023 local terms energy: -316.236071 where: bonds (distance) C4'-P energy: -56.348 bonds (distance) P-C4' energy: -59.381 flat angles C4'-P-C4' energy: -63.246 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -97.790 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1040.214689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.214689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.527375 (E_RNA) where: Base-Base interactions energy: -727.802 where: short stacking energy: -309.546 Base-Backbone interact. energy: 0.186 local terms energy: -312.911090 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -63.799 flat angles P-C4'-P energy: -46.896 tors. eta vs tors. theta energy: -94.577 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1026.186810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.186810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.876543 (E_RNA) where: Base-Base interactions energy: -733.530 where: short stacking energy: -287.858 Base-Backbone interact. energy: -2.585 local terms energy: -290.761320 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -54.862 flat angles P-C4'-P energy: -46.135 tors. eta vs tors. theta energy: -83.115 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -979.420536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.420536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.614402 (E_RNA) where: Base-Base interactions energy: -691.093 where: short stacking energy: -281.367 Base-Backbone interact. energy: -0.643 local terms energy: -287.877975 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -64.126 flat angles P-C4'-P energy: -42.246 tors. eta vs tors. theta energy: -79.322 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -966.134744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.134744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.883684 (E_RNA) where: Base-Base interactions energy: -695.232 where: short stacking energy: -280.334 Base-Backbone interact. energy: -0.056 local terms energy: -272.595962 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -58.000 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -85.712 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -901.826835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.826835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.089919 (E_RNA) where: Base-Base interactions energy: -633.038 where: short stacking energy: -282.921 Base-Backbone interact. energy: -1.202 local terms energy: -268.849902 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -45.002 tors. eta vs tors. theta energy: -87.846 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -897.722217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.722217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.272345 (E_RNA) where: Base-Base interactions energy: -657.785 where: short stacking energy: -269.845 Base-Backbone interact. energy: -0.526 local terms energy: -239.961861 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -76.297 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -815.219611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.219611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.858289 (E_RNA) where: Base-Base interactions energy: -579.165 where: short stacking energy: -232.775 Base-Backbone interact. energy: -3.111 local terms energy: -237.582358 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -67.561 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -784.429277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.429277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.961404 (E_RNA) where: Base-Base interactions energy: -553.257 where: short stacking energy: -215.247 Base-Backbone interact. energy: -0.669 local terms energy: -234.035209 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -57.230 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1077.924470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.924470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.168082 (E_RNA) where: Base-Base interactions energy: -759.171 where: short stacking energy: -315.350 Base-Backbone interact. energy: -0.838 local terms energy: -318.158296 where: bonds (distance) C4'-P energy: -57.817 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -65.202 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -96.455 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1066.512572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.512572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.634447 (E_RNA) where: Base-Base interactions energy: -753.728 where: short stacking energy: -326.791 Base-Backbone interact. energy: -0.631 local terms energy: -312.275364 where: bonds (distance) C4'-P energy: -56.573 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -65.682 flat angles P-C4'-P energy: -50.235 tors. eta vs tors. theta energy: -90.724 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1053.824583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.824583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.270913 (E_RNA) where: Base-Base interactions energy: -747.276 where: short stacking energy: -297.302 Base-Backbone interact. energy: -0.270 local terms energy: -306.725060 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -45.154 tors. eta vs tors. theta energy: -94.867 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1001.700512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.700512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.022897 (E_RNA) where: Base-Base interactions energy: -718.945 where: short stacking energy: -281.074 Base-Backbone interact. energy: -0.633 local terms energy: -282.444929 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -90.057 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -962.575527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.575527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.971834 (E_RNA) where: Base-Base interactions energy: -690.595 where: short stacking energy: -275.854 Base-Backbone interact. energy: 1.292 local terms energy: -273.668861 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -78.326 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -980.482401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.482401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.716272 (E_RNA) where: Base-Base interactions energy: -701.919 where: short stacking energy: -281.424 Base-Backbone interact. energy: -0.447 local terms energy: -278.350383 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -57.190 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -89.099 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -926.956073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.956073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.248190 (E_RNA) where: Base-Base interactions energy: -656.634 where: short stacking energy: -267.455 Base-Backbone interact. energy: -1.510 local terms energy: -270.104217 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -66.699 flat angles P-C4'-P energy: -47.961 tors. eta vs tors. theta energy: -72.354 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -906.845302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.845302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.313668 (E_RNA) where: Base-Base interactions energy: -666.242 where: short stacking energy: -279.421 Base-Backbone interact. energy: -0.347 local terms energy: -240.724681 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -80.959 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -835.551137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.551137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.547918 (E_RNA) where: Base-Base interactions energy: -605.524 where: short stacking energy: -233.282 Base-Backbone interact. energy: -0.570 local terms energy: -234.453858 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -67.624 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -727.665636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.665636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.602312 (E_RNA) where: Base-Base interactions energy: -518.070 where: short stacking energy: -208.377 Base-Backbone interact. energy: -1.852 local terms energy: -208.680830 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1088.745636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.745636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.081826 (E_RNA) where: Base-Base interactions energy: -764.896 where: short stacking energy: -319.979 Base-Backbone interact. energy: -0.250 local terms energy: -323.936176 where: bonds (distance) C4'-P energy: -68.415 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -66.379 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -97.239 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1056.764574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.764574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.107113 (E_RNA) where: Base-Base interactions energy: -744.624 where: short stacking energy: -314.114 Base-Backbone interact. energy: -0.556 local terms energy: -311.926937 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -62.043 flat angles C4'-P-C4' energy: -63.784 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -92.827 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1054.354778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.354778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.310519 (E_RNA) where: Base-Base interactions energy: -735.770 where: short stacking energy: -301.780 Base-Backbone interact. energy: -0.738 local terms energy: -318.802042 where: bonds (distance) C4'-P energy: -63.856 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -63.745 flat angles P-C4'-P energy: -44.540 tors. eta vs tors. theta energy: -92.171 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1013.225318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.225318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.699621 (E_RNA) where: Base-Base interactions energy: -729.545 where: short stacking energy: -287.097 Base-Backbone interact. energy: -1.754 local terms energy: -282.400764 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -53.217 flat angles P-C4'-P energy: -45.979 tors. eta vs tors. theta energy: -82.250 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1005.123746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.123746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.255108 (E_RNA) where: Base-Base interactions energy: -719.705 where: short stacking energy: -303.384 Base-Backbone interact. energy: 1.067 local terms energy: -287.616922 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -86.942 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -943.538574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.538574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.998217 (E_RNA) where: Base-Base interactions energy: -687.602 where: short stacking energy: -279.801 Base-Backbone interact. energy: 3.121 local terms energy: -259.517756 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -67.407 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -76.984 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -925.633527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.633527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.309125 (E_RNA) where: Base-Base interactions energy: -656.826 where: short stacking energy: -268.335 Base-Backbone interact. energy: -0.842 local terms energy: -268.641360 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -78.207 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -905.548458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.548458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.413280 (E_RNA) where: Base-Base interactions energy: -651.855 where: short stacking energy: -272.314 Base-Backbone interact. energy: 0.463 local terms energy: -255.020703 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -75.034 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -865.872714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.872714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.302944 (E_RNA) where: Base-Base interactions energy: -636.231 where: short stacking energy: -239.413 Base-Backbone interact. energy: 0.472 local terms energy: -231.543401 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -76.500 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -727.711010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.711010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.044292 (E_RNA) where: Base-Base interactions energy: -508.706 where: short stacking energy: -212.580 Base-Backbone interact. energy: 2.394 local terms energy: -222.732225 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1086.647459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.647459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.004915 (E_RNA) where: Base-Base interactions energy: -768.194 where: short stacking energy: -321.841 Base-Backbone interact. energy: 0.065 local terms energy: -318.876099 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -61.179 flat angles C4'-P-C4' energy: -62.750 flat angles P-C4'-P energy: -44.804 tors. eta vs tors. theta energy: -98.071 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1059.193895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.193895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.701366 (E_RNA) where: Base-Base interactions energy: -754.564 where: short stacking energy: -318.692 Base-Backbone interact. energy: -0.689 local terms energy: -304.448415 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -60.289 flat angles C4'-P-C4' energy: -61.908 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -91.464 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1042.049074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.049074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.201126 (E_RNA) where: Base-Base interactions energy: -731.421 where: short stacking energy: -310.178 Base-Backbone interact. energy: -0.131 local terms energy: -310.648361 where: bonds (distance) C4'-P energy: -59.671 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -60.318 flat angles P-C4'-P energy: -47.309 tors. eta vs tors. theta energy: -93.707 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1014.990576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.990576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.444013 (E_RNA) where: Base-Base interactions energy: -716.730 where: short stacking energy: -309.114 Base-Backbone interact. energy: -0.424 local terms energy: -298.289883 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -56.275 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -94.038 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -989.494844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.494844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.162735 (E_RNA) where: Base-Base interactions energy: -688.912 where: short stacking energy: -274.284 Base-Backbone interact. energy: -0.558 local terms energy: -300.693006 where: bonds (distance) C4'-P energy: -58.561 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -64.313 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -93.195 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -964.431513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.431513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.555020 (E_RNA) where: Base-Base interactions energy: -685.389 where: short stacking energy: -268.920 Base-Backbone interact. energy: -1.636 local terms energy: -277.530272 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -53.242 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -81.063 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -899.924678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.924678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.952330 (E_RNA) where: Base-Base interactions energy: -648.349 where: short stacking energy: -247.763 Base-Backbone interact. energy: -0.955 local terms energy: -251.648113 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -69.283 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -883.872240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.872240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.049528 (E_RNA) where: Base-Base interactions energy: -617.476 where: short stacking energy: -255.994 Base-Backbone interact. energy: 2.506 local terms energy: -270.079740 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -62.168 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -74.371 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -831.262286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.262286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.233684 (E_RNA) where: Base-Base interactions energy: -576.637 where: short stacking energy: -241.281 Base-Backbone interact. energy: -0.356 local terms energy: -256.240399 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -51.930 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -62.297 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -724.326739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.326739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.747645 (E_RNA) where: Base-Base interactions energy: -506.843 where: short stacking energy: -206.763 Base-Backbone interact. energy: 0.749 local terms energy: -219.653583 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1077.470084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.470084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.882090 (E_RNA) where: Base-Base interactions energy: -755.912 where: short stacking energy: -324.099 Base-Backbone interact. energy: -1.071 local terms energy: -320.899005 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -70.453 flat angles P-C4'-P energy: -46.039 tors. eta vs tors. theta energy: -99.212 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1057.490868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.490868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.838199 (E_RNA) where: Base-Base interactions energy: -747.200 where: short stacking energy: -305.684 Base-Backbone interact. energy: -1.096 local terms energy: -309.541876 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -61.356 flat angles C4'-P-C4' energy: -61.113 flat angles P-C4'-P energy: -42.569 tors. eta vs tors. theta energy: -92.449 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1048.502555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.502555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.179183 (E_RNA) where: Base-Base interactions energy: -747.674 where: short stacking energy: -315.238 Base-Backbone interact. energy: -0.323 local terms energy: -301.182043 where: bonds (distance) C4'-P energy: -54.291 bonds (distance) P-C4' energy: -59.269 flat angles C4'-P-C4' energy: -54.472 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -93.390 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1014.730522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.730522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.686071 (E_RNA) where: Base-Base interactions energy: -710.325 where: short stacking energy: -291.598 Base-Backbone interact. energy: -0.612 local terms energy: -304.748614 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -58.770 flat angles C4'-P-C4' energy: -64.491 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -92.244 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -973.858948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.858948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.588244 (E_RNA) where: Base-Base interactions energy: -702.109 where: short stacking energy: -282.454 Base-Backbone interact. energy: -0.753 local terms energy: -271.726168 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -55.607 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -77.918 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -965.775674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.775674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.390027 (E_RNA) where: Base-Base interactions energy: -689.024 where: short stacking energy: -294.824 Base-Backbone interact. energy: -0.456 local terms energy: -279.910529 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -58.500 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -93.191 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -925.046371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.046371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.991926 (E_RNA) where: Base-Base interactions energy: -665.764 where: short stacking energy: -277.338 Base-Backbone interact. energy: -1.085 local terms energy: -259.142625 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -53.192 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -78.683 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -872.914902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.914902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.255898 (E_RNA) where: Base-Base interactions energy: -622.388 where: short stacking energy: -248.897 Base-Backbone interact. energy: 0.564 local terms energy: -251.431452 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -57.395 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -67.627 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -812.411153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.411153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.589900 (E_RNA) where: Base-Base interactions energy: -572.948 where: short stacking energy: -228.662 Base-Backbone interact. energy: -1.122 local terms energy: -239.520062 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -64.571 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -661.143078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.143078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.368085 (E_RNA) where: Base-Base interactions energy: -471.086 where: short stacking energy: -192.931 Base-Backbone interact. energy: 3.004 local terms energy: -194.285935 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1076.725369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.725369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.816046 (E_RNA) where: Base-Base interactions energy: -738.150 where: short stacking energy: -323.213 Base-Backbone interact. energy: -0.366 local terms energy: -338.300663 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -61.875 flat angles C4'-P-C4' energy: -72.729 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -105.015 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1053.180101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.180101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.711053 (E_RNA) where: Base-Base interactions energy: -739.447 where: short stacking energy: -310.494 Base-Backbone interact. energy: 0.454 local terms energy: -314.717955 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -60.978 flat angles C4'-P-C4' energy: -59.797 flat angles P-C4'-P energy: -52.289 tors. eta vs tors. theta energy: -87.290 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1051.838093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.838093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.240227 (E_RNA) where: Base-Base interactions energy: -742.456 where: short stacking energy: -321.260 Base-Backbone interact. energy: -0.912 local terms energy: -308.872519 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -63.308 flat angles P-C4'-P energy: -41.962 tors. eta vs tors. theta energy: -90.543 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -996.789280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.789280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.144756 (E_RNA) where: Base-Base interactions energy: -715.381 where: short stacking energy: -292.500 Base-Backbone interact. energy: -0.276 local terms energy: -281.487663 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -69.428 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -83.316 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -993.033893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.033893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.638276 (E_RNA) where: Base-Base interactions energy: -727.092 where: short stacking energy: -280.635 Base-Backbone interact. energy: 0.348 local terms energy: -266.894694 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -62.990 flat angles P-C4'-P energy: -44.580 tors. eta vs tors. theta energy: -73.980 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -963.673953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.673953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.137147 (E_RNA) where: Base-Base interactions energy: -684.018 where: short stacking energy: -287.043 Base-Backbone interact. energy: -0.999 local terms energy: -279.119743 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -58.602 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -89.361 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -909.426219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.426219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.204757 (E_RNA) where: Base-Base interactions energy: -638.143 where: short stacking energy: -261.528 Base-Backbone interact. energy: -0.048 local terms energy: -272.013869 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -61.799 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -68.203 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -862.984096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.984096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.931907 (E_RNA) where: Base-Base interactions energy: -614.660 where: short stacking energy: -257.374 Base-Backbone interact. energy: -1.302 local terms energy: -249.970200 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -63.035 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -786.175778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.175778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.841251 (E_RNA) where: Base-Base interactions energy: -566.079 where: short stacking energy: -234.094 Base-Backbone interact. energy: -0.688 local terms energy: -220.074583 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -62.170 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -644.547300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.547300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.172255 (E_RNA) where: Base-Base interactions energy: -460.288 where: short stacking energy: -184.783 Base-Backbone interact. energy: 0.218 local terms energy: -188.101649 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1087.312606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.312606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.628957 (E_RNA) where: Base-Base interactions energy: -764.279 where: short stacking energy: -324.707 Base-Backbone interact. energy: -1.854 local terms energy: -321.496099 where: bonds (distance) C4'-P energy: -57.619 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -68.345 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -100.743 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1053.242755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.242755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.794638 (E_RNA) where: Base-Base interactions energy: -750.891 where: short stacking energy: -314.610 Base-Backbone interact. energy: -1.209 local terms energy: -301.693931 where: bonds (distance) C4'-P energy: -57.043 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -90.867 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1045.241448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.241448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.757806 (E_RNA) where: Base-Base interactions energy: -740.339 where: short stacking energy: -328.656 Base-Backbone interact. energy: -1.637 local terms energy: -303.781683 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -63.928 flat angles P-C4'-P energy: -44.158 tors. eta vs tors. theta energy: -96.499 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1033.537266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.537266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.026547 (E_RNA) where: Base-Base interactions energy: -726.154 where: short stacking energy: -304.699 Base-Backbone interact. energy: -0.290 local terms energy: -307.582926 where: bonds (distance) C4'-P energy: -54.154 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -60.518 flat angles P-C4'-P energy: -45.133 tors. eta vs tors. theta energy: -91.699 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -983.509671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.509671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.693815 (E_RNA) where: Base-Base interactions energy: -685.529 where: short stacking energy: -298.461 Base-Backbone interact. energy: 0.505 local terms energy: -299.669505 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -94.615 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -954.564968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.564968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.737761 (E_RNA) where: Base-Base interactions energy: -696.239 where: short stacking energy: -288.145 Base-Backbone interact. energy: -0.751 local terms energy: -257.747482 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -81.505 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -906.869373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.869373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.490826 (E_RNA) where: Base-Base interactions energy: -640.834 where: short stacking energy: -249.400 Base-Backbone interact. energy: 0.020 local terms energy: -266.677066 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -61.294 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -69.803 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -813.689330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.689330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.045251 (E_RNA) where: Base-Base interactions energy: -565.609 where: short stacking energy: -224.069 Base-Backbone interact. energy: -0.269 local terms energy: -249.167787 where: bonds (distance) C4'-P energy: -59.143 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -782.863701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.863701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.708197 (E_RNA) where: Base-Base interactions energy: -538.350 where: short stacking energy: -220.454 Base-Backbone interact. energy: 0.767 local terms energy: -246.125037 where: bonds (distance) C4'-P energy: -53.730 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -642.319660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.319660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.935705 (E_RNA) where: Base-Base interactions energy: -451.726 where: short stacking energy: -176.022 Base-Backbone interact. energy: -0.834 local terms energy: -190.375731 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1082.429551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.429551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.739260 (E_RNA) where: Base-Base interactions energy: -761.198 where: short stacking energy: -315.380 Base-Backbone interact. energy: -0.625 local terms energy: -320.917019 where: bonds (distance) C4'-P energy: -54.082 bonds (distance) P-C4' energy: -56.803 flat angles C4'-P-C4' energy: -66.664 flat angles P-C4'-P energy: -49.199 tors. eta vs tors. theta energy: -94.170 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1074.738703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.738703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.345438 (E_RNA) where: Base-Base interactions energy: -746.754 where: short stacking energy: -315.746 Base-Backbone interact. energy: -0.440 local terms energy: -328.151458 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -63.440 flat angles C4'-P-C4' energy: -65.883 flat angles P-C4'-P energy: -52.047 tors. eta vs tors. theta energy: -95.426 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1043.387866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.387866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.000085 (E_RNA) where: Base-Base interactions energy: -744.096 where: short stacking energy: -296.129 Base-Backbone interact. energy: -1.091 local terms energy: -298.813013 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -60.510 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -89.940 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1031.104629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.104629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.054431 (E_RNA) where: Base-Base interactions energy: -731.495 where: short stacking energy: -309.579 Base-Backbone interact. energy: -0.297 local terms energy: -300.262001 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -57.327 flat angles P-C4'-P energy: -49.417 tors. eta vs tors. theta energy: -94.964 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1025.557936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.557936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.577505 (E_RNA) where: Base-Base interactions energy: -737.964 where: short stacking energy: -303.590 Base-Backbone interact. energy: -0.405 local terms energy: -289.208881 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -66.103 flat angles P-C4'-P energy: -48.211 tors. eta vs tors. theta energy: -83.065 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -966.034700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.034700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.297732 (E_RNA) where: Base-Base interactions energy: -679.095 where: short stacking energy: -276.549 Base-Backbone interact. energy: -0.705 local terms energy: -286.497593 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -83.723 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -907.409968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.409968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.598386 (E_RNA) where: Base-Base interactions energy: -635.221 where: short stacking energy: -253.403 Base-Backbone interact. energy: -1.699 local terms energy: -271.678062 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -61.770 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -76.169 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -825.827096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.827096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.346238 (E_RNA) where: Base-Base interactions energy: -599.865 where: short stacking energy: -243.086 Base-Backbone interact. energy: -0.673 local terms energy: -226.808865 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -64.029 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -771.048468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.048468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.949674 (E_RNA) where: Base-Base interactions energy: -542.124 where: short stacking energy: -228.355 Base-Backbone interact. energy: -0.092 local terms energy: -229.734148 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -57.118 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -651.581468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.581468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.164453 (E_RNA) where: Base-Base interactions energy: -466.429 where: short stacking energy: -188.606 Base-Backbone interact. energy: -1.179 local terms energy: -187.557247 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1065.425500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.425500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.885720 (E_RNA) where: Base-Base interactions energy: -748.583 where: short stacking energy: -308.485 Base-Backbone interact. energy: -1.046 local terms energy: -316.256483 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -60.164 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -92.060 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1073.035641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.035641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.403540 (E_RNA) where: Base-Base interactions energy: -753.212 where: short stacking energy: -320.666 Base-Backbone interact. energy: -1.565 local terms energy: -318.626947 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -63.478 flat angles C4'-P-C4' energy: -67.548 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -95.055 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1050.581443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.581443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.048216 (E_RNA) where: Base-Base interactions energy: -751.032 where: short stacking energy: -315.329 Base-Backbone interact. energy: -0.052 local terms energy: -301.964258 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -61.391 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -95.630 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1010.843455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.843455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.588714 (E_RNA) where: Base-Base interactions energy: -705.449 where: short stacking energy: -299.155 Base-Backbone interact. energy: -0.731 local terms energy: -305.408700 where: bonds (distance) C4'-P energy: -60.184 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -91.896 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -979.622781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.622781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.800463 (E_RNA) where: Base-Base interactions energy: -695.668 where: short stacking energy: -287.669 Base-Backbone interact. energy: 0.436 local terms energy: -284.568902 where: bonds (distance) C4'-P energy: -52.996 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -43.423 tors. eta vs tors. theta energy: -84.867 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -989.278768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.278768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.059439 (E_RNA) where: Base-Base interactions energy: -698.258 where: short stacking energy: -269.751 Base-Backbone interact. energy: 0.920 local terms energy: -292.721585 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -55.668 flat angles C4'-P-C4' energy: -64.330 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -80.433 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -904.867982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.867982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.437168 (E_RNA) where: Base-Base interactions energy: -646.026 where: short stacking energy: -273.101 Base-Backbone interact. energy: 0.550 local terms energy: -259.961062 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -80.868 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -816.523340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.523340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.557712 (E_RNA) where: Base-Base interactions energy: -593.264 where: short stacking energy: -241.485 Base-Backbone interact. energy: -0.732 local terms energy: -229.562024 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -58.070 Dist. restrs. and SS energy: 7.034 (S_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: 424 Temperature: 1.300000 Total energy: -762.184308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.184308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.712112 (E_RNA) where: Base-Base interactions energy: -532.458 where: short stacking energy: -223.022 Base-Backbone interact. energy: 0.068 local terms energy: -231.321364 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -698.051664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.051664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.144026 (E_RNA) where: Base-Base interactions energy: -488.368 where: short stacking energy: -201.103 Base-Backbone interact. energy: 1.617 local terms energy: -212.392994 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1071.664850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.664850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.361791 (E_RNA) where: Base-Base interactions energy: -758.840 where: short stacking energy: -307.599 Base-Backbone interact. energy: -0.076 local terms energy: -313.445906 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -64.444 flat angles C4'-P-C4' energy: -65.445 flat angles P-C4'-P energy: -46.760 tors. eta vs tors. theta energy: -90.268 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1066.237887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.237887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.778047 (E_RNA) where: Base-Base interactions energy: -751.815 where: short stacking energy: -318.911 Base-Backbone interact. energy: -0.691 local terms energy: -314.271901 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -57.217 flat angles C4'-P-C4' energy: -66.265 flat angles P-C4'-P energy: -47.938 tors. eta vs tors. theta energy: -92.394 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1052.016963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.016963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.391665 (E_RNA) where: Base-Base interactions energy: -733.154 where: short stacking energy: -316.777 Base-Backbone interact. energy: -1.205 local terms energy: -320.032480 where: bonds (distance) C4'-P energy: -52.228 bonds (distance) P-C4' energy: -58.698 flat angles C4'-P-C4' energy: -71.181 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -100.329 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1003.189723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.189723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.561762 (E_RNA) where: Base-Base interactions energy: -700.765 where: short stacking energy: -288.841 Base-Backbone interact. energy: -0.992 local terms energy: -301.804729 where: bonds (distance) C4'-P energy: -52.241 bonds (distance) P-C4' energy: -52.080 flat angles C4'-P-C4' energy: -62.766 flat angles P-C4'-P energy: -49.366 tors. eta vs tors. theta energy: -85.351 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -982.666731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.666731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.228731 (E_RNA) where: Base-Base interactions energy: -705.130 where: short stacking energy: -277.511 Base-Backbone interact. energy: -1.774 local terms energy: -276.325253 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -87.962 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -962.093287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.093287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.616709 (E_RNA) where: Base-Base interactions energy: -685.232 where: short stacking energy: -276.189 Base-Backbone interact. energy: -0.757 local terms energy: -276.627719 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -64.555 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -83.755 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -897.707377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.707377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.290859 (E_RNA) where: Base-Base interactions energy: -646.502 where: short stacking energy: -254.272 Base-Backbone interact. energy: 2.282 local terms energy: -254.070798 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -76.161 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -835.335340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.335340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.644250 (E_RNA) where: Base-Base interactions energy: -583.409 where: short stacking energy: -237.952 Base-Backbone interact. energy: -1.084 local terms energy: -255.151099 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -71.349 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -790.832986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.832986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.772056 (E_RNA) where: Base-Base interactions energy: -562.236 where: short stacking energy: -227.898 Base-Backbone interact. energy: -0.695 local terms energy: -228.841014 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -675.089572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.089572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.633678 (E_RNA) where: Base-Base interactions energy: -462.563 where: short stacking energy: -197.904 Base-Backbone interact. energy: -0.535 local terms energy: -215.535798 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1068.636929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.636929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.835102 (E_RNA) where: Base-Base interactions energy: -756.720 where: short stacking energy: -304.201 Base-Backbone interact. energy: -0.688 local terms energy: -311.427433 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -68.237 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -91.528 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1078.327936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.327936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.586114 (E_RNA) where: Base-Base interactions energy: -769.899 where: short stacking energy: -334.022 Base-Backbone interact. energy: -0.735 local terms energy: -307.952411 where: bonds (distance) C4'-P energy: -53.416 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -65.348 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -96.906 Dist. restrs. and SS energy: 0.258 (S_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: 426 Temperature: 1.000000 Total energy: -1052.118572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.118572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.912273 (E_RNA) where: Base-Base interactions energy: -735.202 where: short stacking energy: -314.952 Base-Backbone interact. energy: -1.834 local terms energy: -316.875504 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -66.077 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -94.506 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1020.740049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.740049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.945704 (E_RNA) where: Base-Base interactions energy: -727.066 where: short stacking energy: -296.681 Base-Backbone interact. energy: 0.514 local terms energy: -294.393115 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -59.671 flat angles P-C4'-P energy: -46.535 tors. eta vs tors. theta energy: -88.341 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1005.499692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.499692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.083520 (E_RNA) where: Base-Base interactions energy: -731.081 where: short stacking energy: -301.992 Base-Backbone interact. energy: -0.917 local terms energy: -275.085649 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -92.091 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -953.825617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.825617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.603429 (E_RNA) where: Base-Base interactions energy: -688.575 where: short stacking energy: -276.447 Base-Backbone interact. energy: -0.315 local terms energy: -266.713678 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -77.517 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -899.472225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.472225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.664002 (E_RNA) where: Base-Base interactions energy: -625.241 where: short stacking energy: -260.888 Base-Backbone interact. energy: -0.455 local terms energy: -273.968051 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -77.352 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -813.471894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.471894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.681471 (E_RNA) where: Base-Base interactions energy: -572.075 where: short stacking energy: -238.978 Base-Backbone interact. energy: 1.431 local terms energy: -246.037559 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -70.978 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -775.969002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.969002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.766996 (E_RNA) where: Base-Base interactions energy: -543.344 where: short stacking energy: -224.737 Base-Backbone interact. energy: 0.701 local terms energy: -234.123508 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -58.354 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -711.425602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.425602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.219553 (E_RNA) where: Base-Base interactions energy: -488.714 where: short stacking energy: -201.429 Base-Backbone interact. energy: 1.436 local terms energy: -224.942028 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1066.497241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.497241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.149998 (E_RNA) where: Base-Base interactions energy: -750.135 where: short stacking energy: -295.579 Base-Backbone interact. energy: -0.816 local terms energy: -316.198798 where: bonds (distance) C4'-P energy: -56.737 bonds (distance) P-C4' energy: -58.870 flat angles C4'-P-C4' energy: -63.805 flat angles P-C4'-P energy: -49.537 tors. eta vs tors. theta energy: -87.249 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1056.708432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.708432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.097827 (E_RNA) where: Base-Base interactions energy: -739.944 where: short stacking energy: -313.661 Base-Backbone interact. energy: -0.744 local terms energy: -317.409826 where: bonds (distance) C4'-P energy: -56.308 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -67.698 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -96.524 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1060.510180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.510180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.091312 (E_RNA) where: Base-Base interactions energy: -728.034 where: short stacking energy: -320.889 Base-Backbone interact. energy: -0.434 local terms energy: -332.623060 where: bonds (distance) C4'-P energy: -56.474 bonds (distance) P-C4' energy: -60.429 flat angles C4'-P-C4' energy: -66.551 flat angles P-C4'-P energy: -49.025 tors. eta vs tors. theta energy: -100.145 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1054.965007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.965007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.820758 (E_RNA) where: Base-Base interactions energy: -743.039 where: short stacking energy: -300.420 Base-Backbone interact. energy: -0.687 local terms energy: -312.094490 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -57.265 flat angles C4'-P-C4' energy: -63.740 flat angles P-C4'-P energy: -48.943 tors. eta vs tors. theta energy: -90.382 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1011.966553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.966553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.346012 (E_RNA) where: Base-Base interactions energy: -733.618 where: short stacking energy: -304.054 Base-Backbone interact. energy: -1.820 local terms energy: -276.907935 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -87.982 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -943.720422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.720422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.716274 (E_RNA) where: Base-Base interactions energy: -684.746 where: short stacking energy: -262.238 Base-Backbone interact. energy: -0.231 local terms energy: -259.739049 where: bonds (distance) C4'-P energy: -51.788 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -70.426 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -921.215322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.215322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.485330 (E_RNA) where: Base-Base interactions energy: -652.649 where: short stacking energy: -278.193 Base-Backbone interact. energy: -0.670 local terms energy: -269.166195 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -75.106 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -815.264802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.264802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.694759 (E_RNA) where: Base-Base interactions energy: -556.529 where: short stacking energy: -227.888 Base-Backbone interact. energy: -1.077 local terms energy: -258.088724 where: bonds (distance) C4'-P energy: -56.612 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -56.899 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -773.495506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.495506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.266662 (E_RNA) where: Base-Base interactions energy: -547.333 where: short stacking energy: -240.492 Base-Backbone interact. energy: 1.079 local terms energy: -229.011954 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -62.001 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -712.438143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.438143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.314511 (E_RNA) where: Base-Base interactions energy: -503.259 where: short stacking energy: -204.066 Base-Backbone interact. energy: -0.632 local terms energy: -209.423182 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1068.933424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.933424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.301463 (E_RNA) where: Base-Base interactions energy: -761.831 where: short stacking energy: -318.864 Base-Backbone interact. energy: -0.232 local terms energy: -307.238454 where: bonds (distance) C4'-P energy: -56.543 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -60.099 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -96.492 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1052.405093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.405093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.215012 (E_RNA) where: Base-Base interactions energy: -747.041 where: short stacking energy: -315.365 Base-Backbone interact. energy: -0.675 local terms energy: -307.499148 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -66.208 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -97.067 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1048.305454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.305454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.732125 (E_RNA) where: Base-Base interactions energy: -737.633 where: short stacking energy: -308.092 Base-Backbone interact. energy: -0.154 local terms energy: -310.944461 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -63.916 flat angles P-C4'-P energy: -44.659 tors. eta vs tors. theta energy: -97.879 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1034.607562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.607562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.989243 (E_RNA) where: Base-Base interactions energy: -718.899 where: short stacking energy: -288.842 Base-Backbone interact. energy: -0.696 local terms energy: -315.394143 where: bonds (distance) C4'-P energy: -60.949 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -45.413 tors. eta vs tors. theta energy: -87.534 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1006.218133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.218133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.727110 (E_RNA) where: Base-Base interactions energy: -709.293 where: short stacking energy: -284.665 Base-Backbone interact. energy: -1.486 local terms energy: -295.948634 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -43.104 tors. eta vs tors. theta energy: -86.956 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -973.903469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.903469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.972671 (E_RNA) where: Base-Base interactions energy: -700.832 where: short stacking energy: -288.033 Base-Backbone interact. energy: -0.509 local terms energy: -273.631962 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -47.109 tors. eta vs tors. theta energy: -87.017 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -846.372105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.372105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.238962 (E_RNA) where: Base-Base interactions energy: -588.020 where: short stacking energy: -248.449 Base-Backbone interact. energy: 0.479 local terms energy: -259.697747 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -72.638 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -902.234355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.234355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.565557 (E_RNA) where: Base-Base interactions energy: -645.644 where: short stacking energy: -268.476 Base-Backbone interact. energy: -0.624 local terms energy: -256.297374 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -77.857 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -754.186353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.186353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.891446 (E_RNA) where: Base-Base interactions energy: -542.531 where: short stacking energy: -209.639 Base-Backbone interact. energy: -0.115 local terms energy: -214.245008 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -737.026369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.026369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.072269 (E_RNA) where: Base-Base interactions energy: -508.472 where: short stacking energy: -218.034 Base-Backbone interact. energy: -2.612 local terms energy: -229.988091 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -59.015 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1071.197499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.197499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.167002 (E_RNA) where: Base-Base interactions energy: -741.051 where: short stacking energy: -311.120 Base-Backbone interact. energy: -0.014 local terms energy: -331.101735 where: bonds (distance) C4'-P energy: -58.028 bonds (distance) P-C4' energy: -58.867 flat angles C4'-P-C4' energy: -64.403 flat angles P-C4'-P energy: -52.750 tors. eta vs tors. theta energy: -97.054 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1065.878252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.878252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.107697 (E_RNA) where: Base-Base interactions energy: -747.875 where: short stacking energy: -317.329 Base-Backbone interact. energy: -0.356 local terms energy: -318.876168 where: bonds (distance) C4'-P energy: -59.556 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -66.154 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -98.832 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1039.809601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.809601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.247317 (E_RNA) where: Base-Base interactions energy: -737.309 where: short stacking energy: -304.226 Base-Backbone interact. energy: -0.165 local terms energy: -304.773357 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -65.413 flat angles P-C4'-P energy: -46.650 tors. eta vs tors. theta energy: -90.297 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1016.800860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.800860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.346010 (E_RNA) where: Base-Base interactions energy: -720.053 where: short stacking energy: -290.846 Base-Backbone interact. energy: -2.035 local terms energy: -296.258661 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -62.570 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -90.251 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -976.117351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.117351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.668996 (E_RNA) where: Base-Base interactions energy: -688.249 where: short stacking energy: -281.376 Base-Backbone interact. energy: -1.078 local terms energy: -287.341569 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -55.385 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -83.529 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -989.617278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.617278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.393415 (E_RNA) where: Base-Base interactions energy: -711.706 where: short stacking energy: -294.821 Base-Backbone interact. energy: 0.141 local terms energy: -278.828250 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -64.462 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -82.767 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -817.171792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.171792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.785232 (E_RNA) where: Base-Base interactions energy: -577.193 where: short stacking energy: -236.696 Base-Backbone interact. energy: -0.639 local terms energy: -240.952861 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -56.302 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -889.975621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.975621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.445203 (E_RNA) where: Base-Base interactions energy: -626.892 where: short stacking energy: -257.950 Base-Backbone interact. energy: -0.791 local terms energy: -263.761871 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -75.903 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -786.120090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.120090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.951227 (E_RNA) where: Base-Base interactions energy: -566.985 where: short stacking energy: -211.239 Base-Backbone interact. energy: 1.979 local terms energy: -221.945697 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -728.150450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.150450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.271184 (E_RNA) where: Base-Base interactions energy: -523.915 where: short stacking energy: -207.456 Base-Backbone interact. energy: -1.356 local terms energy: -203.999986 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -58.095 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1080.694746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.694746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.183438 (E_RNA) where: Base-Base interactions energy: -746.418 where: short stacking energy: -328.932 Base-Backbone interact. energy: -0.121 local terms energy: -334.644447 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -61.164 flat angles C4'-P-C4' energy: -70.362 flat angles P-C4'-P energy: -48.522 tors. eta vs tors. theta energy: -102.598 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1066.445928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.445928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.334247 (E_RNA) where: Base-Base interactions energy: -729.990 where: short stacking energy: -316.881 Base-Backbone interact. energy: -0.113 local terms energy: -338.231849 where: bonds (distance) C4'-P energy: -66.444 bonds (distance) P-C4' energy: -56.135 flat angles C4'-P-C4' energy: -66.673 flat angles P-C4'-P energy: -47.630 tors. eta vs tors. theta energy: -101.350 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1042.958076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.958076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.364542 (E_RNA) where: Base-Base interactions energy: -750.223 where: short stacking energy: -327.667 Base-Backbone interact. energy: -0.674 local terms energy: -293.468265 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -61.317 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -94.896 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1027.246909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.246909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.593381 (E_RNA) where: Base-Base interactions energy: -716.265 where: short stacking energy: -303.982 Base-Backbone interact. energy: -0.927 local terms energy: -310.401761 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -65.925 flat angles P-C4'-P energy: -46.966 tors. eta vs tors. theta energy: -99.490 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1022.074319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.074319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.188344 (E_RNA) where: Base-Base interactions energy: -716.010 where: short stacking energy: -290.475 Base-Backbone interact. energy: -1.508 local terms energy: -307.670141 where: bonds (distance) C4'-P energy: -59.717 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -60.994 flat angles P-C4'-P energy: -44.765 tors. eta vs tors. theta energy: -91.884 Dist. restrs. and SS energy: 3.114 (S_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: 430 Temperature: 1.150000 Total energy: -995.410816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.410816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.224164 (E_RNA) where: Base-Base interactions energy: -693.907 where: short stacking energy: -274.348 Base-Backbone interact. energy: -1.072 local terms energy: -301.245342 where: bonds (distance) C4'-P energy: -55.983 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -62.532 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -82.834 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -912.446212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.446212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.694607 (E_RNA) where: Base-Base interactions energy: -641.338 where: short stacking energy: -269.470 Base-Backbone interact. energy: -0.314 local terms energy: -272.042505 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -41.127 tors. eta vs tors. theta energy: -82.154 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -810.454132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.454132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.721145 (E_RNA) where: Base-Base interactions energy: -573.166 where: short stacking energy: -235.733 Base-Backbone interact. energy: -0.330 local terms energy: -237.224977 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -55.774 Dist. restrs. and SS energy: 0.267 (S_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: 430 Temperature: 1.300000 Total energy: -822.561934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.561934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.144464 (E_RNA) where: Base-Base interactions energy: -599.337 where: short stacking energy: -238.631 Base-Backbone interact. energy: 0.693 local terms energy: -225.500483 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -62.931 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -751.610407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.610407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.656969 (E_RNA) where: Base-Base interactions energy: -518.299 where: short stacking energy: -214.944 Base-Backbone interact. energy: 1.668 local terms energy: -236.026001 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -61.634 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1097.830861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.830861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.145935 (E_RNA) where: Base-Base interactions energy: -770.515 where: short stacking energy: -329.637 Base-Backbone interact. energy: -0.314 local terms energy: -327.316581 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -55.064 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -54.738 tors. eta vs tors. theta energy: -99.040 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1081.695232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.695232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.279442 (E_RNA) where: Base-Base interactions energy: -768.288 where: short stacking energy: -312.142 Base-Backbone interact. energy: 0.450 local terms energy: -314.442169 where: bonds (distance) C4'-P energy: -62.501 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -65.633 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -96.574 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1038.930900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.930900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.439157 (E_RNA) where: Base-Base interactions energy: -713.413 where: short stacking energy: -298.549 Base-Backbone interact. energy: -0.294 local terms energy: -326.731912 where: bonds (distance) C4'-P energy: -64.093 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -52.892 tors. eta vs tors. theta energy: -94.868 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1021.364960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.364960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.643044 (E_RNA) where: Base-Base interactions energy: -733.981 where: short stacking energy: -294.587 Base-Backbone interact. energy: -0.412 local terms energy: -288.250161 where: bonds (distance) C4'-P energy: -57.462 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -91.262 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1023.022986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.022986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.755994 (E_RNA) where: Base-Base interactions energy: -695.540 where: short stacking energy: -300.756 Base-Backbone interact. energy: -0.132 local terms energy: -328.084799 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -64.309 flat angles C4'-P-C4' energy: -66.757 flat angles P-C4'-P energy: -50.150 tors. eta vs tors. theta energy: -95.530 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -985.866618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.866618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.215971 (E_RNA) where: Base-Base interactions energy: -705.151 where: short stacking energy: -273.083 Base-Backbone interact. energy: -1.560 local terms energy: -279.505030 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -86.412 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -921.101741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.101741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.586088 (E_RNA) where: Base-Base interactions energy: -641.454 where: short stacking energy: -268.693 Base-Backbone interact. energy: -1.284 local terms energy: -279.848394 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -56.018 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -85.223 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -807.008252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.008252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.988511 (E_RNA) where: Base-Base interactions energy: -565.079 where: short stacking energy: -219.592 Base-Backbone interact. energy: 0.475 local terms energy: -243.384701 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -61.806 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -55.575 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -812.515902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.515902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.986854 (E_RNA) where: Base-Base interactions energy: -569.847 where: short stacking energy: -240.731 Base-Backbone interact. energy: 1.567 local terms energy: -244.707155 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -65.643 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -784.916356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.916356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.494042 (E_RNA) where: Base-Base interactions energy: -542.610 where: short stacking energy: -223.853 Base-Backbone interact. energy: -1.752 local terms energy: -241.132353 where: bonds (distance) C4'-P energy: -52.953 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -59.350 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1089.369505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.369505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.121035 (E_RNA) where: Base-Base interactions energy: -775.618 where: short stacking energy: -310.974 Base-Backbone interact. energy: 0.691 local terms energy: -315.193991 where: bonds (distance) C4'-P energy: -59.302 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -63.471 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -94.919 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1068.211496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.211496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.407254 (E_RNA) where: Base-Base interactions energy: -757.101 where: short stacking energy: -330.833 Base-Backbone interact. energy: 0.769 local terms energy: -313.074932 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -63.902 flat angles P-C4'-P energy: -47.914 tors. eta vs tors. theta energy: -99.196 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1042.310161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.310161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.406511 (E_RNA) where: Base-Base interactions energy: -740.923 where: short stacking energy: -304.151 Base-Backbone interact. energy: -0.697 local terms energy: -302.785994 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -47.694 tors. eta vs tors. theta energy: -96.541 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1028.987107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.987107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.113870 (E_RNA) where: Base-Base interactions energy: -726.517 where: short stacking energy: -305.148 Base-Backbone interact. energy: -0.787 local terms energy: -303.810513 where: bonds (distance) C4'-P energy: -59.616 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -60.681 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -90.079 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1023.675997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.675997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.069455 (E_RNA) where: Base-Base interactions energy: -709.349 where: short stacking energy: -311.752 Base-Backbone interact. energy: -0.124 local terms energy: -314.596411 where: bonds (distance) C4'-P energy: -54.782 bonds (distance) P-C4' energy: -63.169 flat angles C4'-P-C4' energy: -62.475 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -92.711 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -996.963296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.963296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.623189 (E_RNA) where: Base-Base interactions energy: -708.954 where: short stacking energy: -291.220 Base-Backbone interact. energy: -1.397 local terms energy: -287.271863 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -41.940 tors. eta vs tors. theta energy: -86.408 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -914.689491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.689491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.171370 (E_RNA) where: Base-Base interactions energy: -648.426 where: short stacking energy: -267.793 Base-Backbone interact. energy: -0.956 local terms energy: -265.789430 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -78.575 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -793.336484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.336484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.118122 (E_RNA) where: Base-Base interactions energy: -554.124 where: short stacking energy: -222.591 Base-Backbone interact. energy: 1.206 local terms energy: -241.200653 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -62.936 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -795.956723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.956723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.641391 (E_RNA) where: Base-Base interactions energy: -557.576 where: short stacking energy: -220.635 Base-Backbone interact. energy: -0.658 local terms energy: -243.407384 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -60.591 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -787.515925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.515925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.174687 (E_RNA) where: Base-Base interactions energy: -569.069 where: short stacking energy: -231.019 Base-Backbone interact. energy: 0.040 local terms energy: -219.145991 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -65.100 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1082.782852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.782852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.846067 (E_RNA) where: Base-Base interactions energy: -765.815 where: short stacking energy: -320.578 Base-Backbone interact. energy: -1.009 local terms energy: -317.022045 where: bonds (distance) C4'-P energy: -55.858 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -61.772 flat angles P-C4'-P energy: -52.009 tors. eta vs tors. theta energy: -92.823 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1052.782773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.782773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.261881 (E_RNA) where: Base-Base interactions energy: -748.232 where: short stacking energy: -319.214 Base-Backbone interact. energy: -1.619 local terms energy: -304.410279 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -58.908 flat angles C4'-P-C4' energy: -61.043 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -93.579 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1051.239563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.239563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.614550 (E_RNA) where: Base-Base interactions energy: -749.441 where: short stacking energy: -304.971 Base-Backbone interact. energy: -0.539 local terms energy: -301.634905 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -57.115 flat angles C4'-P-C4' energy: -61.876 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -97.931 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1020.479560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.479560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.907057 (E_RNA) where: Base-Base interactions energy: -716.285 where: short stacking energy: -295.095 Base-Backbone interact. energy: -1.053 local terms energy: -303.569115 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -58.956 flat angles C4'-P-C4' energy: -68.224 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -90.108 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -992.038262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.038262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.398599 (E_RNA) where: Base-Base interactions energy: -714.706 where: short stacking energy: -285.434 Base-Backbone interact. energy: 1.728 local terms energy: -280.420790 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -85.628 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -978.497509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.497509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.800673 (E_RNA) where: Base-Base interactions energy: -702.574 where: short stacking energy: -270.167 Base-Backbone interact. energy: -0.552 local terms energy: -275.675224 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -58.437 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -79.484 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -938.271078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.271078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.980616 (E_RNA) where: Base-Base interactions energy: -676.981 where: short stacking energy: -272.762 Base-Backbone interact. energy: -0.563 local terms energy: -261.436945 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -73.622 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -809.756051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.756051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.379853 (E_RNA) where: Base-Base interactions energy: -562.410 where: short stacking energy: -235.897 Base-Backbone interact. energy: -1.310 local terms energy: -248.660501 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -64.972 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -755.895327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.895327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.389780 (E_RNA) where: Base-Base interactions energy: -524.655 where: short stacking energy: -223.653 Base-Backbone interact. energy: 0.178 local terms energy: -231.912653 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -802.694196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.694196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.056802 (E_RNA) where: Base-Base interactions energy: -554.888 where: short stacking energy: -223.231 Base-Backbone interact. energy: 1.057 local terms energy: -250.225780 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -61.659 flat angles C4'-P-C4' energy: -60.758 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -61.259 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1090.614559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.614559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.800820 (E_RNA) where: Base-Base interactions energy: -771.553 where: short stacking energy: -305.009 Base-Backbone interact. energy: -0.641 local terms energy: -319.606424 where: bonds (distance) C4'-P energy: -58.881 bonds (distance) P-C4' energy: -64.367 flat angles C4'-P-C4' energy: -64.345 flat angles P-C4'-P energy: -45.641 tors. eta vs tors. theta energy: -86.371 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1053.542557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.542557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.858161 (E_RNA) where: Base-Base interactions energy: -733.222 where: short stacking energy: -304.526 Base-Backbone interact. energy: -0.299 local terms energy: -320.337746 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -61.562 flat angles P-C4'-P energy: -48.181 tors. eta vs tors. theta energy: -98.014 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1071.072536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.072536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.109256 (E_RNA) where: Base-Base interactions energy: -751.994 where: short stacking energy: -317.243 Base-Backbone interact. energy: -1.014 local terms energy: -319.102095 where: bonds (distance) C4'-P energy: -61.414 bonds (distance) P-C4' energy: -62.332 flat angles C4'-P-C4' energy: -64.122 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -93.095 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1025.131358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.131358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.949100 (E_RNA) where: Base-Base interactions energy: -726.236 where: short stacking energy: -306.260 Base-Backbone interact. energy: -0.917 local terms energy: -298.795604 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -63.605 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -90.423 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -994.137615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.137615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.822426 (E_RNA) where: Base-Base interactions energy: -716.542 where: short stacking energy: -279.997 Base-Backbone interact. energy: -0.954 local terms energy: -277.326227 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -60.902 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -87.618 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -967.756578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.756578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.256596 (E_RNA) where: Base-Base interactions energy: -679.672 where: short stacking energy: -281.447 Base-Backbone interact. energy: -1.754 local terms energy: -286.830082 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -62.159 flat angles P-C4'-P energy: -45.502 tors. eta vs tors. theta energy: -84.152 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -915.021269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.021269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.450344 (E_RNA) where: Base-Base interactions energy: -645.907 where: short stacking energy: -271.002 Base-Backbone interact. energy: -1.043 local terms energy: -268.500804 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -73.333 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -818.941196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.941196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.794965 (E_RNA) where: Base-Base interactions energy: -585.309 where: short stacking energy: -247.638 Base-Backbone interact. energy: -1.176 local terms energy: -235.309748 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -857.381782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.381782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.091899 (E_RNA) where: Base-Base interactions energy: -597.850 where: short stacking energy: -256.548 Base-Backbone interact. energy: 1.334 local terms energy: -262.576521 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -57.215 flat angles C4'-P-C4' energy: -60.765 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -69.855 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -742.282758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.282758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.447211 (E_RNA) where: Base-Base interactions energy: -521.865 where: short stacking energy: -210.181 Base-Backbone interact. energy: -0.250 local terms energy: -221.332964 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1086.561321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.561321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.373314 (E_RNA) where: Base-Base interactions energy: -773.790 where: short stacking energy: -303.042 Base-Backbone interact. energy: -1.429 local terms energy: -313.154567 where: bonds (distance) C4'-P energy: -63.194 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -64.462 flat angles P-C4'-P energy: -43.280 tors. eta vs tors. theta energy: -88.667 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1061.101405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.101405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.513519 (E_RNA) where: Base-Base interactions energy: -764.655 where: short stacking energy: -338.306 Base-Backbone interact. energy: -1.985 local terms energy: -294.873563 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -67.132 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -100.391 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1047.913067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.913067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.371268 (E_RNA) where: Base-Base interactions energy: -725.691 where: short stacking energy: -293.851 Base-Backbone interact. energy: -1.532 local terms energy: -321.147884 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -54.556 flat angles C4'-P-C4' energy: -69.339 flat angles P-C4'-P energy: -52.291 tors. eta vs tors. theta energy: -95.459 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1029.729987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.729987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.089182 (E_RNA) where: Base-Base interactions energy: -738.608 where: short stacking energy: -301.094 Base-Backbone interact. energy: -0.175 local terms energy: -291.306186 where: bonds (distance) C4'-P energy: -54.196 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -62.259 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -82.926 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -987.583389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.583389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.725435 (E_RNA) where: Base-Base interactions energy: -702.190 where: short stacking energy: -273.469 Base-Backbone interact. energy: 2.075 local terms energy: -288.610471 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -59.118 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -80.705 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -968.426771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.426771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.943151 (E_RNA) where: Base-Base interactions energy: -701.903 where: short stacking energy: -278.307 Base-Backbone interact. energy: -1.076 local terms energy: -265.963885 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -83.381 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -925.153422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.153422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.598252 (E_RNA) where: Base-Base interactions energy: -662.453 where: short stacking energy: -266.694 Base-Backbone interact. energy: 0.551 local terms energy: -263.696340 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -62.276 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -72.388 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -883.418279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.418279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.663546 (E_RNA) where: Base-Base interactions energy: -645.766 where: short stacking energy: -259.035 Base-Backbone interact. energy: 1.021 local terms energy: -239.918689 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -65.670 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -790.969340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.969340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.755474 (E_RNA) where: Base-Base interactions energy: -555.655 where: short stacking energy: -219.329 Base-Backbone interact. energy: 0.525 local terms energy: -238.625378 where: bonds (distance) C4'-P energy: -52.806 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -60.692 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -696.694177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.694177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.839419 (E_RNA) where: Base-Base interactions energy: -486.106 where: short stacking energy: -196.528 Base-Backbone interact. energy: 0.044 local terms energy: -211.777723 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1070.324817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.324817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.720337 (E_RNA) where: Base-Base interactions energy: -751.816 where: short stacking energy: -314.400 Base-Backbone interact. energy: -0.613 local terms energy: -318.291498 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -63.360 flat angles C4'-P-C4' energy: -56.382 flat angles P-C4'-P energy: -44.680 tors. eta vs tors. theta energy: -100.190 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1051.839250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.839250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.425483 (E_RNA) where: Base-Base interactions energy: -729.971 where: short stacking energy: -291.024 Base-Backbone interact. energy: -0.284 local terms energy: -322.170768 where: bonds (distance) C4'-P energy: -62.213 bonds (distance) P-C4' energy: -60.088 flat angles C4'-P-C4' energy: -59.235 flat angles P-C4'-P energy: -48.314 tors. eta vs tors. theta energy: -92.320 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1053.835801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.835801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.167070 (E_RNA) where: Base-Base interactions energy: -748.673 where: short stacking energy: -313.386 Base-Backbone interact. energy: -0.909 local terms energy: -304.584896 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -59.381 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -44.789 tors. eta vs tors. theta energy: -93.660 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1018.674615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.674615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.315195 (E_RNA) where: Base-Base interactions energy: -719.598 where: short stacking energy: -295.235 Base-Backbone interact. energy: -1.000 local terms energy: -298.717162 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -70.143 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -85.076 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -964.259032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.259032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.650314 (E_RNA) where: Base-Base interactions energy: -694.574 where: short stacking energy: -275.384 Base-Backbone interact. energy: -2.629 local terms energy: -267.447285 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -48.541 tors. eta vs tors. theta energy: -77.924 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1005.923747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.923747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.110921 (E_RNA) where: Base-Base interactions energy: -705.815 where: short stacking energy: -286.420 Base-Backbone interact. energy: -0.956 local terms energy: -300.340608 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -58.635 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -91.033 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -899.773373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.773373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.434037 (E_RNA) where: Base-Base interactions energy: -625.403 where: short stacking energy: -258.601 Base-Backbone interact. energy: -1.442 local terms energy: -273.589154 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -71.020 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -831.713191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.713191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.073152 (E_RNA) where: Base-Base interactions energy: -610.734 where: short stacking energy: -230.671 Base-Backbone interact. energy: -1.224 local terms energy: -221.115111 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -61.267 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -741.474838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.474838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.395336 (E_RNA) where: Base-Base interactions energy: -525.838 where: short stacking energy: -200.183 Base-Backbone interact. energy: -0.130 local terms energy: -216.427159 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -767.069016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.069016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.908736 (E_RNA) where: Base-Base interactions energy: -544.665 where: short stacking energy: -223.019 Base-Backbone interact. energy: -0.970 local terms energy: -224.273166 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -58.803 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1088.629364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.629364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.911656 (E_RNA) where: Base-Base interactions energy: -754.537 where: short stacking energy: -303.619 Base-Backbone interact. energy: -0.332 local terms energy: -335.042782 where: bonds (distance) C4'-P energy: -57.893 bonds (distance) P-C4' energy: -65.115 flat angles C4'-P-C4' energy: -67.171 flat angles P-C4'-P energy: -48.957 tors. eta vs tors. theta energy: -95.907 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1052.303831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.303831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.569026 (E_RNA) where: Base-Base interactions energy: -741.815 where: short stacking energy: -312.337 Base-Backbone interact. energy: -0.243 local terms energy: -310.511291 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -59.549 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -49.403 tors. eta vs tors. theta energy: -94.210 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1040.938391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.938391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.163943 (E_RNA) where: Base-Base interactions energy: -740.540 where: short stacking energy: -309.044 Base-Backbone interact. energy: -0.785 local terms energy: -299.839852 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -65.674 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -91.424 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1014.544247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.544247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.410394 (E_RNA) where: Base-Base interactions energy: -728.762 where: short stacking energy: -306.085 Base-Backbone interact. energy: -0.904 local terms energy: -285.743745 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -58.375 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -85.153 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -992.778555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.778555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.907303 (E_RNA) where: Base-Base interactions energy: -712.589 where: short stacking energy: -293.985 Base-Backbone interact. energy: 0.003 local terms energy: -281.321578 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -85.887 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -973.512077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.512077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.996078 (E_RNA) where: Base-Base interactions energy: -691.110 where: short stacking energy: -284.537 Base-Backbone interact. energy: -1.203 local terms energy: -281.683680 where: bonds (distance) C4'-P energy: -58.918 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -62.984 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -79.874 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -911.215858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.215858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.208993 (E_RNA) where: Base-Base interactions energy: -657.842 where: short stacking energy: -285.131 Base-Backbone interact. energy: 3.576 local terms energy: -257.943075 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -77.637 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -892.906503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.906503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.606835 (E_RNA) where: Base-Base interactions energy: -636.209 where: short stacking energy: -245.854 Base-Backbone interact. energy: -0.655 local terms energy: -256.742470 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -54.299 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -74.679 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -754.340671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.340671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.154857 (E_RNA) where: Base-Base interactions energy: -543.978 where: short stacking energy: -229.871 Base-Backbone interact. energy: 0.422 local terms energy: -212.598967 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -56.048 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -766.161612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.161612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.761872 (E_RNA) where: Base-Base interactions energy: -544.842 where: short stacking energy: -207.127 Base-Backbone interact. energy: -0.981 local terms energy: -223.938437 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 3.600 (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: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1084.553695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.553695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.243263 (E_RNA) where: Base-Base interactions energy: -744.292 where: short stacking energy: -305.443 Base-Backbone interact. energy: -1.446 local terms energy: -339.505914 where: bonds (distance) C4'-P energy: -56.545 bonds (distance) P-C4' energy: -64.418 flat angles C4'-P-C4' energy: -64.318 flat angles P-C4'-P energy: -53.603 tors. eta vs tors. theta energy: -100.622 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1054.598328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.598328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.510210 (E_RNA) where: Base-Base interactions energy: -738.908 where: short stacking energy: -319.214 Base-Backbone interact. energy: -0.778 local terms energy: -315.824392 where: bonds (distance) C4'-P energy: -53.484 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -60.950 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -94.553 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1025.792604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.792604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.509098 (E_RNA) where: Base-Base interactions energy: -720.152 where: short stacking energy: -312.784 Base-Backbone interact. energy: -1.196 local terms energy: -305.160980 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -62.112 flat angles P-C4'-P energy: -41.105 tors. eta vs tors. theta energy: -88.635 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1005.164718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.164718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.745267 (E_RNA) where: Base-Base interactions energy: -721.974 where: short stacking energy: -302.834 Base-Backbone interact. energy: -0.885 local terms energy: -282.886703 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -50.683 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -90.675 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -992.072316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.072316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.256665 (E_RNA) where: Base-Base interactions energy: -725.779 where: short stacking energy: -288.155 Base-Backbone interact. energy: 0.924 local terms energy: -267.401689 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -67.787 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -74.104 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -987.510818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.510818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.524337 (E_RNA) where: Base-Base interactions energy: -712.018 where: short stacking energy: -296.848 Base-Backbone interact. energy: -0.016 local terms energy: -276.490893 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -89.054 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -906.352093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.352093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.476005 (E_RNA) where: Base-Base interactions energy: -671.760 where: short stacking energy: -256.944 Base-Backbone interact. energy: 0.123 local terms energy: -236.838440 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -61.174 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -72.007 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -885.914333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.914333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.169632 (E_RNA) where: Base-Base interactions energy: -630.786 where: short stacking energy: -264.949 Base-Backbone interact. energy: 1.120 local terms energy: -257.503621 where: bonds (distance) C4'-P energy: -57.915 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -65.430 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -758.305307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.305307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.826488 (E_RNA) where: Base-Base interactions energy: -539.399 where: short stacking energy: -216.690 Base-Backbone interact. energy: 4.196 local terms energy: -225.623327 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -55.064 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -56.547 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -709.038047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.038047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.754000 (E_RNA) where: Base-Base interactions energy: -497.540 where: short stacking energy: -207.843 Base-Backbone interact. energy: -0.266 local terms energy: -211.947799 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1093.234801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.234801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.030921 (E_RNA) where: Base-Base interactions energy: -740.164 where: short stacking energy: -326.904 Base-Backbone interact. energy: -1.081 local terms energy: -352.786412 where: bonds (distance) C4'-P energy: -65.352 bonds (distance) P-C4' energy: -66.939 flat angles C4'-P-C4' energy: -68.186 flat angles P-C4'-P energy: -51.307 tors. eta vs tors. theta energy: -101.002 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1058.150978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.150978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.410390 (E_RNA) where: Base-Base interactions energy: -756.414 where: short stacking energy: -311.738 Base-Backbone interact. energy: -0.590 local terms energy: -301.405863 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -62.666 flat angles P-C4'-P energy: -40.897 tors. eta vs tors. theta energy: -98.327 Dist. restrs. and SS energy: 0.259 (S_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: -1027.029436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.029436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.341793 (E_RNA) where: Base-Base interactions energy: -721.659 where: short stacking energy: -307.889 Base-Backbone interact. energy: -0.148 local terms energy: -305.534533 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -69.001 flat angles C4'-P-C4' energy: -61.915 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -93.507 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1021.958936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.958936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.349830 (E_RNA) where: Base-Base interactions energy: -722.907 where: short stacking energy: -306.040 Base-Backbone interact. energy: -1.248 local terms energy: -298.194310 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -65.067 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -88.768 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1015.799331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.799331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.519611 (E_RNA) where: Base-Base interactions energy: -720.549 where: short stacking energy: -301.302 Base-Backbone interact. energy: -1.049 local terms energy: -294.921986 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -88.635 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -965.722339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.722339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.422856 (E_RNA) where: Base-Base interactions energy: -690.820 where: short stacking energy: -286.533 Base-Backbone interact. energy: -0.224 local terms energy: -275.379313 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -87.882 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -901.909036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.909036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.811886 (E_RNA) where: Base-Base interactions energy: -635.723 where: short stacking energy: -243.699 Base-Backbone interact. energy: -0.797 local terms energy: -267.291551 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -59.038 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -73.688 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -879.297745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.297745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.691437 (E_RNA) where: Base-Base interactions energy: -612.833 where: short stacking energy: -250.114 Base-Backbone interact. energy: -0.876 local terms energy: -265.981957 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -61.224 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -69.451 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -758.243176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.243176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.387404 (E_RNA) where: Base-Base interactions energy: -528.126 where: short stacking energy: -211.917 Base-Backbone interact. energy: -1.712 local terms energy: -230.549242 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -724.253916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.253916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.755017 (E_RNA) where: Base-Base interactions energy: -509.031 where: short stacking energy: -214.878 Base-Backbone interact. energy: -0.627 local terms energy: -216.096805 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1091.368509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.368509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.095414 (E_RNA) where: Base-Base interactions energy: -760.485 where: short stacking energy: -334.846 Base-Backbone interact. energy: -0.212 local terms energy: -331.398345 where: bonds (distance) C4'-P energy: -58.396 bonds (distance) P-C4' energy: -59.143 flat angles C4'-P-C4' energy: -62.981 flat angles P-C4'-P energy: -50.095 tors. eta vs tors. theta energy: -100.782 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1057.087141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.087141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.539063 (E_RNA) where: Base-Base interactions energy: -746.994 where: short stacking energy: -308.340 Base-Backbone interact. energy: -1.508 local terms energy: -309.037447 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -59.297 flat angles C4'-P-C4' energy: -65.935 flat angles P-C4'-P energy: -47.859 tors. eta vs tors. theta energy: -88.667 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1040.063491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.063491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.774923 (E_RNA) where: Base-Base interactions energy: -744.533 where: short stacking energy: -302.999 Base-Backbone interact. energy: -0.154 local terms energy: -297.088675 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -97.201 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1025.991404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.991404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.667137 (E_RNA) where: Base-Base interactions energy: -731.192 where: short stacking energy: -295.296 Base-Backbone interact. energy: -1.607 local terms energy: -293.867947 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -62.511 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -91.267 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1017.880680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.880680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.721606 (E_RNA) where: Base-Base interactions energy: -729.319 where: short stacking energy: -305.557 Base-Backbone interact. energy: 0.820 local terms energy: -291.222951 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -54.598 flat angles C4'-P-C4' energy: -60.724 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -85.430 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -982.003166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.003166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.470981 (E_RNA) where: Base-Base interactions energy: -697.901 where: short stacking energy: -292.923 Base-Backbone interact. energy: -0.392 local terms energy: -284.177739 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -62.564 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -88.290 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -896.088826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.088826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.576680 (E_RNA) where: Base-Base interactions energy: -647.831 where: short stacking energy: -267.236 Base-Backbone interact. energy: 1.323 local terms energy: -250.068585 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -41.919 tors. eta vs tors. theta energy: -72.093 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -857.273791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.273791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.021157 (E_RNA) where: Base-Base interactions energy: -613.674 where: short stacking energy: -248.311 Base-Backbone interact. energy: 0.028 local terms energy: -251.374272 where: bonds (distance) C4'-P energy: -60.497 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -64.739 Dist. restrs. and SS energy: 7.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -792.816183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.816183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.038908 (E_RNA) where: Base-Base interactions energy: -577.599 where: short stacking energy: -219.844 Base-Backbone interact. energy: -0.108 local terms energy: -219.331574 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 4.223 (S_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: 440 Temperature: 1.350000 Total energy: -751.006458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.006458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.776656 (E_RNA) where: Base-Base interactions energy: -529.209 where: short stacking energy: -199.931 Base-Backbone interact. energy: 3.991 local terms energy: -227.558725 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1101.990173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.990173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.135975 (E_RNA) where: Base-Base interactions energy: -764.052 where: short stacking energy: -324.981 Base-Backbone interact. energy: -0.789 local terms energy: -338.295700 where: bonds (distance) C4'-P energy: -57.708 bonds (distance) P-C4' energy: -60.432 flat angles C4'-P-C4' energy: -70.829 flat angles P-C4'-P energy: -50.743 tors. eta vs tors. theta energy: -98.584 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1061.929529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.929529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.704049 (E_RNA) where: Base-Base interactions energy: -739.651 where: short stacking energy: -320.995 Base-Backbone interact. energy: -0.618 local terms energy: -322.434923 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -61.214 flat angles C4'-P-C4' energy: -62.387 flat angles P-C4'-P energy: -47.427 tors. eta vs tors. theta energy: -98.677 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1030.696398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.696398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.828761 (E_RNA) where: Base-Base interactions energy: -735.186 where: short stacking energy: -294.350 Base-Backbone interact. energy: -0.578 local terms energy: -295.064777 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -56.654 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -83.093 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1027.851583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.851583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.504609 (E_RNA) where: Base-Base interactions energy: -715.381 where: short stacking energy: -291.730 Base-Backbone interact. energy: 0.474 local terms energy: -313.598306 where: bonds (distance) C4'-P energy: -55.354 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -64.785 flat angles P-C4'-P energy: -49.195 tors. eta vs tors. theta energy: -93.474 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1005.674835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.674835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.552847 (E_RNA) where: Base-Base interactions energy: -718.126 where: short stacking energy: -289.454 Base-Backbone interact. energy: -0.685 local terms energy: -287.741710 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -88.792 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -981.629600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.629600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.421908 (E_RNA) where: Base-Base interactions energy: -699.711 where: short stacking energy: -274.633 Base-Backbone interact. energy: -0.290 local terms energy: -282.420614 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -63.418 flat angles P-C4'-P energy: -47.584 tors. eta vs tors. theta energy: -89.460 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -914.335079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.335079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.830996 (E_RNA) where: Base-Base interactions energy: -649.998 where: short stacking energy: -276.723 Base-Backbone interact. energy: -2.435 local terms energy: -262.397320 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -78.520 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -855.573960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.573960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.903037 (E_RNA) where: Base-Base interactions energy: -608.405 where: short stacking energy: -234.861 Base-Backbone interact. energy: -0.293 local terms energy: -248.205333 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -70.034 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -808.448312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.448312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.752613 (E_RNA) where: Base-Base interactions energy: -565.889 where: short stacking energy: -229.165 Base-Backbone interact. energy: -1.845 local terms energy: -242.018412 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -53.339 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -736.379065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.379065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.377341 (E_RNA) where: Base-Base interactions energy: -527.786 where: short stacking energy: -198.853 Base-Backbone interact. energy: -1.547 local terms energy: -209.044412 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1098.306141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.306141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.238570 (E_RNA) where: Base-Base interactions energy: -766.483 where: short stacking energy: -315.677 Base-Backbone interact. energy: -1.560 local terms energy: -331.195186 where: bonds (distance) C4'-P energy: -54.821 bonds (distance) P-C4' energy: -60.006 flat angles C4'-P-C4' energy: -65.707 flat angles P-C4'-P energy: -48.043 tors. eta vs tors. theta energy: -102.617 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1053.429372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.429372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.135288 (E_RNA) where: Base-Base interactions energy: -737.915 where: short stacking energy: -325.928 Base-Backbone interact. energy: -0.866 local terms energy: -315.354890 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -62.215 flat angles P-C4'-P energy: -46.392 tors. eta vs tors. theta energy: -92.499 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1048.441194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.441194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.451394 (E_RNA) where: Base-Base interactions energy: -741.154 where: short stacking energy: -303.175 Base-Backbone interact. energy: -1.080 local terms energy: -308.216840 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -62.190 flat angles P-C4'-P energy: -48.124 tors. eta vs tors. theta energy: -95.901 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1019.776658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.776658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.317039 (E_RNA) where: Base-Base interactions energy: -740.656 where: short stacking energy: -283.837 Base-Backbone interact. energy: 0.637 local terms energy: -280.297179 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -58.591 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -80.318 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -990.063000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.063000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.564356 (E_RNA) where: Base-Base interactions energy: -699.518 where: short stacking energy: -295.058 Base-Backbone interact. energy: -0.339 local terms energy: -290.707305 where: bonds (distance) C4'-P energy: -59.719 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -88.647 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -972.849598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.849598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.426687 (E_RNA) where: Base-Base interactions energy: -695.767 where: short stacking energy: -292.198 Base-Backbone interact. energy: -1.293 local terms energy: -277.366434 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -47.427 tors. eta vs tors. theta energy: -90.017 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -939.376737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.376737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.864038 (E_RNA) where: Base-Base interactions energy: -668.633 where: short stacking energy: -271.054 Base-Backbone interact. energy: -1.694 local terms energy: -269.537210 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -55.989 flat angles P-C4'-P energy: -40.098 tors. eta vs tors. theta energy: -78.926 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -844.979839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.979839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.609970 (E_RNA) where: Base-Base interactions energy: -595.651 where: short stacking energy: -220.775 Base-Backbone interact. energy: -1.780 local terms energy: -249.179615 where: bonds (distance) C4'-P energy: -54.190 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -62.039 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -780.310660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.310660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.734456 (E_RNA) where: Base-Base interactions energy: -536.147 where: short stacking energy: -215.254 Base-Backbone interact. energy: 2.045 local terms energy: -246.632143 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -43.878 tors. eta vs tors. theta energy: -57.250 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -797.026925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.026925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.221628 (E_RNA) where: Base-Base interactions energy: -559.860 where: short stacking energy: -227.614 Base-Backbone interact. energy: -1.595 local terms energy: -239.766735 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -42.647 tors. eta vs tors. theta energy: -64.080 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1086.620794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.620794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.671903 (E_RNA) where: Base-Base interactions energy: -768.073 where: short stacking energy: -317.426 Base-Backbone interact. energy: -0.674 local terms energy: -318.925056 where: bonds (distance) C4'-P energy: -55.956 bonds (distance) P-C4' energy: -56.973 flat angles C4'-P-C4' energy: -66.747 flat angles P-C4'-P energy: -42.955 tors. eta vs tors. theta energy: -96.294 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1066.522971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.522971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.424588 (E_RNA) where: Base-Base interactions energy: -749.072 where: short stacking energy: -315.676 Base-Backbone interact. energy: -0.219 local terms energy: -319.133879 where: bonds (distance) C4'-P energy: -59.023 bonds (distance) P-C4' energy: -56.224 flat angles C4'-P-C4' energy: -61.923 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -95.663 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1033.518578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.518578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.168114 (E_RNA) where: Base-Base interactions energy: -726.780 where: short stacking energy: -312.029 Base-Backbone interact. energy: -1.194 local terms energy: -306.194192 where: bonds (distance) C4'-P energy: -58.205 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -60.603 flat angles P-C4'-P energy: -46.082 tors. eta vs tors. theta energy: -95.592 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1016.530027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.530027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.387243 (E_RNA) where: Base-Base interactions energy: -714.499 where: short stacking energy: -289.203 Base-Backbone interact. energy: 0.001 local terms energy: -303.889052 where: bonds (distance) C4'-P energy: -58.282 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -44.987 tors. eta vs tors. theta energy: -86.720 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -990.793718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.793718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.431063 (E_RNA) where: Base-Base interactions energy: -704.849 where: short stacking energy: -279.330 Base-Backbone interact. energy: -0.251 local terms energy: -286.330721 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -60.276 flat angles C4'-P-C4' energy: -57.539 flat angles P-C4'-P energy: -43.656 tors. eta vs tors. theta energy: -81.715 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -968.867270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.867270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.894070 (E_RNA) where: Base-Base interactions energy: -704.899 where: short stacking energy: -293.573 Base-Backbone interact. energy: -1.080 local terms energy: -262.915167 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -90.262 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -926.167494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.167494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.837354 (E_RNA) where: Base-Base interactions energy: -651.387 where: short stacking energy: -277.426 Base-Backbone interact. energy: -1.704 local terms energy: -273.745760 where: bonds (distance) C4'-P energy: -51.175 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -88.424 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -850.993222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.993222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.282701 (E_RNA) where: Base-Base interactions energy: -614.370 where: short stacking energy: -229.514 Base-Backbone interact. energy: -1.036 local terms energy: -238.876398 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -59.548 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -746.581711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.581711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.840541 (E_RNA) where: Base-Base interactions energy: -529.674 where: short stacking energy: -213.004 Base-Backbone interact. energy: -2.917 local terms energy: -215.249514 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -800.032080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.032080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.443775 (E_RNA) where: Base-Base interactions energy: -569.968 where: short stacking energy: -227.005 Base-Backbone interact. energy: -0.850 local terms energy: -230.625783 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -66.642 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1094.577372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.577372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.802250 (E_RNA) where: Base-Base interactions energy: -766.867 where: short stacking energy: -323.009 Base-Backbone interact. energy: -0.216 local terms energy: -327.719741 where: bonds (distance) C4'-P energy: -63.580 bonds (distance) P-C4' energy: -59.487 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -52.914 tors. eta vs tors. theta energy: -94.834 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1071.815047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.815047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.391499 (E_RNA) where: Base-Base interactions energy: -759.610 where: short stacking energy: -310.306 Base-Backbone interact. energy: -1.092 local terms energy: -311.689095 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -54.938 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -50.719 tors. eta vs tors. theta energy: -98.113 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1036.401874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.401874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.454748 (E_RNA) where: Base-Base interactions energy: -724.255 where: short stacking energy: -294.873 Base-Backbone interact. energy: -0.189 local terms energy: -312.010849 where: bonds (distance) C4'-P energy: -57.708 bonds (distance) P-C4' energy: -56.070 flat angles C4'-P-C4' energy: -62.604 flat angles P-C4'-P energy: -48.770 tors. eta vs tors. theta energy: -86.859 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1018.322429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.322429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.163354 (E_RNA) where: Base-Base interactions energy: -718.409 where: short stacking energy: -285.150 Base-Backbone interact. energy: -0.717 local terms energy: -300.037373 where: bonds (distance) C4'-P energy: -58.358 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -62.403 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -80.102 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -985.929197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.929197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.097480 (E_RNA) where: Base-Base interactions energy: -688.256 where: short stacking energy: -303.714 Base-Backbone interact. energy: -0.348 local terms energy: -298.493920 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -59.298 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -91.937 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -975.996676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.996676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.396584 (E_RNA) where: Base-Base interactions energy: -675.950 where: short stacking energy: -289.592 Base-Backbone interact. energy: -0.201 local terms energy: -300.245414 where: bonds (distance) C4'-P energy: -57.439 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -43.590 tors. eta vs tors. theta energy: -88.119 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -930.731470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.731470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.166087 (E_RNA) where: Base-Base interactions energy: -664.583 where: short stacking energy: -269.422 Base-Backbone interact. energy: -0.509 local terms energy: -266.074883 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -56.182 flat angles P-C4'-P energy: -41.756 tors. eta vs tors. theta energy: -75.045 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -839.139648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.139648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.844939 (E_RNA) where: Base-Base interactions energy: -589.125 where: short stacking energy: -218.131 Base-Backbone interact. energy: 2.028 local terms energy: -256.747979 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -64.705 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -775.342896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.342896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.092541 (E_RNA) where: Base-Base interactions energy: -553.601 where: short stacking energy: -233.322 Base-Backbone interact. energy: 1.597 local terms energy: -225.088099 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -53.352 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -728.261971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.261971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.570133 (E_RNA) where: Base-Base interactions energy: -515.628 where: short stacking energy: -214.801 Base-Backbone interact. energy: 3.896 local terms energy: -217.837461 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1093.695258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.695258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.169258 (E_RNA) where: Base-Base interactions energy: -776.345 where: short stacking energy: -321.364 Base-Backbone interact. energy: -0.759 local terms energy: -317.064950 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -65.373 flat angles C4'-P-C4' energy: -60.910 flat angles P-C4'-P energy: -42.847 tors. eta vs tors. theta energy: -95.944 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1068.998698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.998698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.385983 (E_RNA) where: Base-Base interactions energy: -754.276 where: short stacking energy: -319.358 Base-Backbone interact. energy: -0.880 local terms energy: -314.230207 where: bonds (distance) C4'-P energy: -56.318 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -64.564 flat angles P-C4'-P energy: -45.691 tors. eta vs tors. theta energy: -94.273 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1048.927113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.927113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.170679 (E_RNA) where: Base-Base interactions energy: -746.731 where: short stacking energy: -316.415 Base-Backbone interact. energy: -0.485 local terms energy: -302.954099 where: bonds (distance) C4'-P energy: -52.400 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -63.959 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -102.169 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1027.700921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.700921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.448293 (E_RNA) where: Base-Base interactions energy: -719.089 where: short stacking energy: -310.078 Base-Backbone interact. energy: -0.146 local terms energy: -309.213520 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -61.583 flat angles P-C4'-P energy: -51.945 tors. eta vs tors. theta energy: -101.127 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1012.542935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.542935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.573309 (E_RNA) where: Base-Base interactions energy: -723.493 where: short stacking energy: -288.770 Base-Backbone interact. energy: -0.352 local terms energy: -288.729150 where: bonds (distance) C4'-P energy: -54.051 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -56.261 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -85.386 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -913.483402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.483402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.047866 (E_RNA) where: Base-Base interactions energy: -643.240 where: short stacking energy: -262.941 Base-Backbone interact. energy: -0.250 local terms energy: -270.557965 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -57.360 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -75.931 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -965.872587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.872587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.995575 (E_RNA) where: Base-Base interactions energy: -689.345 where: short stacking energy: -293.317 Base-Backbone interact. energy: -0.451 local terms energy: -276.199308 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -92.726 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -873.093128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.093128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.901732 (E_RNA) where: Base-Base interactions energy: -631.436 where: short stacking energy: -247.169 Base-Backbone interact. energy: -1.286 local terms energy: -242.178900 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -70.752 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -798.186605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.186605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.045249 (E_RNA) where: Base-Base interactions energy: -582.638 where: short stacking energy: -236.687 Base-Backbone interact. energy: -1.028 local terms energy: -222.378423 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -60.530 Dist. restrs. and SS energy: 7.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -724.647009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.647009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.928899 (E_RNA) where: Base-Base interactions energy: -497.751 where: short stacking energy: -178.010 Base-Backbone interact. energy: 3.198 local terms energy: -231.375536 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1086.145112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.145112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.616435 (E_RNA) where: Base-Base interactions energy: -756.929 where: short stacking energy: -301.139 Base-Backbone interact. energy: -1.339 local terms energy: -328.348552 where: bonds (distance) C4'-P energy: -63.776 bonds (distance) P-C4' energy: -61.114 flat angles C4'-P-C4' energy: -63.039 flat angles P-C4'-P energy: -44.016 tors. eta vs tors. theta energy: -96.403 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1073.604131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.604131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.073006 (E_RNA) where: Base-Base interactions energy: -772.398 where: short stacking energy: -320.391 Base-Backbone interact. energy: 1.323 local terms energy: -303.997878 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -67.378 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -94.939 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1033.898166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.898166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.548548 (E_RNA) where: Base-Base interactions energy: -721.535 where: short stacking energy: -318.854 Base-Backbone interact. energy: -0.738 local terms energy: -312.275645 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -64.188 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -103.005 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -998.788701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.788701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.438705 (E_RNA) where: Base-Base interactions energy: -701.783 where: short stacking energy: -284.565 Base-Backbone interact. energy: -1.044 local terms energy: -296.612434 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -62.561 flat angles P-C4'-P energy: -45.499 tors. eta vs tors. theta energy: -93.594 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -979.880793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.880793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.671603 (E_RNA) where: Base-Base interactions energy: -704.919 where: short stacking energy: -289.599 Base-Backbone interact. energy: -1.565 local terms energy: -274.187279 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -84.335 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -923.008083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.008083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.304152 (E_RNA) where: Base-Base interactions energy: -669.074 where: short stacking energy: -285.189 Base-Backbone interact. energy: -0.896 local terms energy: -253.334414 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -80.833 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -981.143020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.143020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.563994 (E_RNA) where: Base-Base interactions energy: -688.289 where: short stacking energy: -302.745 Base-Backbone interact. energy: -0.619 local terms energy: -293.656647 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -65.340 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -85.513 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -877.148397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.148397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.231857 (E_RNA) where: Base-Base interactions energy: -640.820 where: short stacking energy: -240.606 Base-Backbone interact. energy: -0.481 local terms energy: -235.929998 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -69.653 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -765.194987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.194987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.622735 (E_RNA) where: Base-Base interactions energy: -508.536 where: short stacking energy: -196.953 Base-Backbone interact. energy: -2.146 local terms energy: -255.941383 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -56.768 flat angles C4'-P-C4' energy: -59.210 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -777.955956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.955956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.135588 (E_RNA) where: Base-Base interactions energy: -552.611 where: short stacking energy: -242.939 Base-Backbone interact. energy: 1.170 local terms energy: -227.694826 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -62.303 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1089.441051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.441051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.677308 (E_RNA) where: Base-Base interactions energy: -774.247 where: short stacking energy: -325.936 Base-Backbone interact. energy: -0.289 local terms energy: -315.142264 where: bonds (distance) C4'-P energy: -54.499 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -64.964 flat angles P-C4'-P energy: -48.642 tors. eta vs tors. theta energy: -92.620 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1069.656244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.656244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.905812 (E_RNA) where: Base-Base interactions energy: -752.662 where: short stacking energy: -323.412 Base-Backbone interact. energy: -0.416 local terms energy: -316.827449 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -63.551 flat angles C4'-P-C4' energy: -64.404 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -95.455 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1067.062622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.062622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.514710 (E_RNA) where: Base-Base interactions energy: -755.662 where: short stacking energy: -318.762 Base-Backbone interact. energy: -1.538 local terms energy: -311.314972 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -61.191 flat angles P-C4'-P energy: -44.939 tors. eta vs tors. theta energy: -96.152 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -993.426293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.426293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.824960 (E_RNA) where: Base-Base interactions energy: -699.109 where: short stacking energy: -298.467 Base-Backbone interact. energy: -0.524 local terms energy: -294.191816 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -61.402 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -86.236 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -994.161571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.161571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.899123 (E_RNA) where: Base-Base interactions energy: -706.194 where: short stacking energy: -299.563 Base-Backbone interact. energy: -0.072 local terms energy: -288.633811 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -62.006 flat angles P-C4'-P energy: -44.062 tors. eta vs tors. theta energy: -93.219 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -962.520817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.520817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.290323 (E_RNA) where: Base-Base interactions energy: -684.333 where: short stacking energy: -296.259 Base-Backbone interact. energy: -0.910 local terms energy: -279.046940 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -65.204 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -88.282 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -902.361865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.361865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.350151 (E_RNA) where: Base-Base interactions energy: -637.834 where: short stacking energy: -257.627 Base-Backbone interact. energy: -2.006 local terms energy: -263.509537 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -42.835 tors. eta vs tors. theta energy: -79.078 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -837.810667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.810667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.239299 (E_RNA) where: Base-Base interactions energy: -601.641 where: short stacking energy: -235.303 Base-Backbone interact. energy: 0.121 local terms energy: -236.719952 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -63.467 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -884.025716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.025716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.688176 (E_RNA) where: Base-Base interactions energy: -643.949 where: short stacking energy: -262.561 Base-Backbone interact. energy: 0.042 local terms energy: -243.780961 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -72.405 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -765.662281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.662281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.667225 (E_RNA) where: Base-Base interactions energy: -541.726 where: short stacking energy: -227.836 Base-Backbone interact. energy: 0.895 local terms energy: -225.836923 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -58.727 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1092.009786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.009786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.214052 (E_RNA) where: Base-Base interactions energy: -781.137 where: short stacking energy: -341.612 Base-Backbone interact. energy: -1.146 local terms energy: -309.931257 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -63.470 flat angles P-C4'-P energy: -49.277 tors. eta vs tors. theta energy: -95.151 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1066.858842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.858842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.532766 (E_RNA) where: Base-Base interactions energy: -765.933 where: short stacking energy: -312.670 Base-Backbone interact. energy: -0.852 local terms energy: -300.746927 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -63.713 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -91.703 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1052.531732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.531732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.033627 (E_RNA) where: Base-Base interactions energy: -739.641 where: short stacking energy: -301.183 Base-Backbone interact. energy: -0.477 local terms energy: -312.915880 where: bonds (distance) C4'-P energy: -61.884 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -71.801 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -90.362 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -999.960212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.960212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.526887 (E_RNA) where: Base-Base interactions energy: -711.703 where: short stacking energy: -286.126 Base-Backbone interact. energy: -0.223 local terms energy: -288.600722 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -45.754 tors. eta vs tors. theta energy: -91.002 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1007.639799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.639799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.872222 (E_RNA) where: Base-Base interactions energy: -710.860 where: short stacking energy: -286.934 Base-Backbone interact. energy: 0.944 local terms energy: -297.956564 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -53.044 flat angles C4'-P-C4' energy: -61.686 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -91.995 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -973.447108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.447108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.784735 (E_RNA) where: Base-Base interactions energy: -696.619 where: short stacking energy: -293.823 Base-Backbone interact. energy: -0.599 local terms energy: -276.566649 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -93.147 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -942.180760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.180760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.762566 (E_RNA) where: Base-Base interactions energy: -690.013 where: short stacking energy: -273.005 Base-Backbone interact. energy: -0.434 local terms energy: -252.315873 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -76.121 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -801.833478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.833478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.569741 (E_RNA) where: Base-Base interactions energy: -567.243 where: short stacking energy: -243.942 Base-Backbone interact. energy: 0.358 local terms energy: -236.684780 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -64.161 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -878.148915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.148915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.243211 (E_RNA) where: Base-Base interactions energy: -648.449 where: short stacking energy: -248.458 Base-Backbone interact. energy: -0.287 local terms energy: -232.507418 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -71.899 Dist. restrs. and SS energy: 3.094 (S_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: -754.623759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.623759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.306971 (E_RNA) where: Base-Base interactions energy: -523.308 where: short stacking energy: -194.080 Base-Backbone interact. energy: -0.649 local terms energy: -232.349980 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -54.536 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1082.704771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.704771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.141230 (E_RNA) where: Base-Base interactions energy: -770.585 where: short stacking energy: -317.328 Base-Backbone interact. energy: 0.344 local terms energy: -312.899580 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -65.728 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -99.090 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1063.687234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.687234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.341282 (E_RNA) where: Base-Base interactions energy: -750.983 where: short stacking energy: -319.612 Base-Backbone interact. energy: -1.047 local terms energy: -312.311300 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -56.293 flat angles C4'-P-C4' energy: -61.883 flat angles P-C4'-P energy: -47.768 tors. eta vs tors. theta energy: -92.827 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1059.324516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.324516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.558265 (E_RNA) where: Base-Base interactions energy: -763.974 where: short stacking energy: -310.983 Base-Backbone interact. energy: 0.540 local terms energy: -297.124148 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -62.497 flat angles P-C4'-P energy: -45.311 tors. eta vs tors. theta energy: -92.086 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1001.439254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.439254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.840862 (E_RNA) where: Base-Base interactions energy: -705.846 where: short stacking energy: -286.155 Base-Backbone interact. energy: 2.437 local terms energy: -298.431456 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -53.117 flat angles C4'-P-C4' energy: -62.648 flat angles P-C4'-P energy: -47.842 tors. eta vs tors. theta energy: -85.996 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -998.016134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.016134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.528647 (E_RNA) where: Base-Base interactions energy: -715.507 where: short stacking energy: -299.912 Base-Backbone interact. energy: -0.436 local terms energy: -282.585648 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -65.604 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -87.526 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -999.815422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.815422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.814331 (E_RNA) where: Base-Base interactions energy: -708.084 where: short stacking energy: -306.944 Base-Backbone interact. energy: -1.140 local terms energy: -291.590354 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -62.161 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -96.183 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -933.073718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.073718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.382717 (E_RNA) where: Base-Base interactions energy: -677.165 where: short stacking energy: -263.425 Base-Backbone interact. energy: -2.459 local terms energy: -253.758187 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -75.903 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -910.390642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.390642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.846439 (E_RNA) where: Base-Base interactions energy: -667.032 where: short stacking energy: -264.059 Base-Backbone interact. energy: -1.263 local terms energy: -245.551139 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -54.191 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -74.649 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -757.352318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.352318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.131057 (E_RNA) where: Base-Base interactions energy: -528.844 where: short stacking energy: -215.170 Base-Backbone interact. energy: 1.601 local terms energy: -231.889003 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -53.277 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -759.819992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.819992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.287726 (E_RNA) where: Base-Base interactions energy: -531.898 where: short stacking energy: -212.394 Base-Backbone interact. energy: 0.571 local terms energy: -228.960482 where: bonds (distance) C4'-P energy: -57.524 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -56.890 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1085.340703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.340703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.716518 (E_RNA) where: Base-Base interactions energy: -755.421 where: short stacking energy: -325.961 Base-Backbone interact. energy: -1.493 local terms energy: -328.803380 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -68.909 flat angles P-C4'-P energy: -45.509 tors. eta vs tors. theta energy: -99.222 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1059.372333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.372333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.413023 (E_RNA) where: Base-Base interactions energy: -751.526 where: short stacking energy: -293.916 Base-Backbone interact. energy: -0.832 local terms energy: -308.054934 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -59.855 flat angles C4'-P-C4' energy: -69.095 flat angles P-C4'-P energy: -48.201 tors. eta vs tors. theta energy: -82.352 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1049.732071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.732071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.573570 (E_RNA) where: Base-Base interactions energy: -754.219 where: short stacking energy: -307.555 Base-Backbone interact. energy: -0.968 local terms energy: -295.386593 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -67.074 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -87.534 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1013.539899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.539899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.914335 (E_RNA) where: Base-Base interactions energy: -720.042 where: short stacking energy: -301.644 Base-Backbone interact. energy: -0.348 local terms energy: -293.524785 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -65.610 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -91.759 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1017.158181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.158181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.149590 (E_RNA) where: Base-Base interactions energy: -718.365 where: short stacking energy: -312.449 Base-Backbone interact. energy: -1.203 local terms energy: -298.581668 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -59.922 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -89.605 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -969.565718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.565718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.587149 (E_RNA) where: Base-Base interactions energy: -691.551 where: short stacking energy: -273.248 Base-Backbone interact. energy: -1.251 local terms energy: -277.785844 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -91.850 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -907.168572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.168572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.388585 (E_RNA) where: Base-Base interactions energy: -637.524 where: short stacking energy: -247.765 Base-Backbone interact. energy: 1.186 local terms energy: -273.050298 where: bonds (distance) C4'-P energy: -56.824 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -76.915 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -920.844493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.844493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.692436 (E_RNA) where: Base-Base interactions energy: -652.130 where: short stacking energy: -277.183 Base-Backbone interact. energy: 0.227 local terms energy: -269.789192 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -64.770 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -82.454 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -776.600414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.600414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.273512 (E_RNA) where: Base-Base interactions energy: -536.667 where: short stacking energy: -227.750 Base-Backbone interact. energy: -0.568 local terms energy: -240.038063 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -56.929 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -734.771355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.771355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.366352 (E_RNA) where: Base-Base interactions energy: -519.089 where: short stacking energy: -201.885 Base-Backbone interact. energy: -0.632 local terms energy: -215.645834 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1076.859184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.859184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.387924 (E_RNA) where: Base-Base interactions energy: -762.879 where: short stacking energy: -327.905 Base-Backbone interact. energy: -0.159 local terms energy: -314.350235 where: bonds (distance) C4'-P energy: -59.249 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -64.956 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -98.171 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1080.003624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.003624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.295064 (E_RNA) where: Base-Base interactions energy: -768.077 where: short stacking energy: -311.154 Base-Backbone interact. energy: -0.892 local terms energy: -311.325893 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -63.500 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -88.987 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1044.225084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.225084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.091575 (E_RNA) where: Base-Base interactions energy: -734.733 where: short stacking energy: -285.964 Base-Backbone interact. energy: -1.069 local terms energy: -309.289808 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -61.088 flat angles P-C4'-P energy: -47.851 tors. eta vs tors. theta energy: -88.299 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1049.553875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.553875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.767231 (E_RNA) where: Base-Base interactions energy: -755.922 where: short stacking energy: -306.787 Base-Backbone interact. energy: -0.415 local terms energy: -293.429881 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -65.627 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -91.853 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -993.662511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.662511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.158141 (E_RNA) where: Base-Base interactions energy: -712.971 where: short stacking energy: -279.315 Base-Backbone interact. energy: -0.560 local terms energy: -280.627661 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -60.448 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -89.718 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -934.779933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.779933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.349988 (E_RNA) where: Base-Base interactions energy: -657.377 where: short stacking energy: -266.040 Base-Backbone interact. energy: -0.763 local terms energy: -280.209748 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -61.649 flat angles P-C4'-P energy: -45.314 tors. eta vs tors. theta energy: -74.424 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -950.562398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.562398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.425801 (E_RNA) where: Base-Base interactions energy: -659.508 where: short stacking energy: -280.620 Base-Backbone interact. energy: -0.719 local terms energy: -291.198317 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -59.679 flat angles C4'-P-C4' energy: -60.299 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -89.795 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -924.575377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.575377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.741876 (E_RNA) where: Base-Base interactions energy: -653.334 where: short stacking energy: -258.849 Base-Backbone interact. energy: -1.360 local terms energy: -270.048774 where: bonds (distance) C4'-P energy: -57.961 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -78.498 Dist. restrs. and SS energy: 0.166 (S_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: -750.140256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.140256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.380436 (E_RNA) where: Base-Base interactions energy: -509.488 where: short stacking energy: -216.183 Base-Backbone interact. energy: 2.085 local terms energy: -242.977972 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -57.257 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -711.926184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.926184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.608259 (E_RNA) where: Base-Base interactions energy: -500.902 where: short stacking energy: -205.984 Base-Backbone interact. energy: 0.241 local terms energy: -211.947067 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1086.087376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.087376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.441856 (E_RNA) where: Base-Base interactions energy: -758.559 where: short stacking energy: -327.202 Base-Backbone interact. energy: -0.526 local terms energy: -327.356908 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -62.722 flat angles C4'-P-C4' energy: -66.040 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -104.191 Dist. restrs. and SS energy: 0.354 (S_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: 452 Temperature: 0.950000 Total energy: -1072.195868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.195868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.524056 (E_RNA) where: Base-Base interactions energy: -756.972 where: short stacking energy: -315.630 Base-Backbone interact. energy: -0.748 local terms energy: -314.803539 where: bonds (distance) C4'-P energy: -54.546 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -94.546 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1055.848949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.848949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.483783 (E_RNA) where: Base-Base interactions energy: -757.594 where: short stacking energy: -302.984 Base-Backbone interact. energy: -1.184 local terms energy: -297.705987 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -64.506 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -96.889 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1027.143280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.143280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.567587 (E_RNA) where: Base-Base interactions energy: -738.285 where: short stacking energy: -283.741 Base-Backbone interact. energy: -1.431 local terms energy: -287.852505 where: bonds (distance) C4'-P energy: -53.903 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -44.199 tors. eta vs tors. theta energy: -87.626 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -985.201704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.201704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.360412 (E_RNA) where: Base-Base interactions energy: -694.559 where: short stacking energy: -289.163 Base-Backbone interact. energy: -0.058 local terms energy: -290.743589 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -59.025 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -88.645 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -939.956969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.956969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.464497 (E_RNA) where: Base-Base interactions energy: -674.488 where: short stacking energy: -269.939 Base-Backbone interact. energy: -1.222 local terms energy: -267.754538 where: bonds (distance) C4'-P energy: -49.963 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -59.365 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -74.662 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -976.351541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.351541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.309321 (E_RNA) where: Base-Base interactions energy: -687.885 where: short stacking energy: -301.794 Base-Backbone interact. energy: -0.167 local terms energy: -289.257262 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -62.337 flat angles P-C4'-P energy: -41.262 tors. eta vs tors. theta energy: -89.565 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -922.017270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.017270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.098992 (E_RNA) where: Base-Base interactions energy: -651.446 where: short stacking energy: -273.716 Base-Backbone interact. energy: -0.736 local terms energy: -270.917584 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -87.214 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -752.655259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.655259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.287043 (E_RNA) where: Base-Base interactions energy: -543.553 where: short stacking energy: -231.832 Base-Backbone interact. energy: 0.104 local terms energy: -209.837722 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -54.240 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -712.583173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.583173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.500683 (E_RNA) where: Base-Base interactions energy: -500.029 where: short stacking energy: -204.006 Base-Backbone interact. energy: 2.594 local terms energy: -216.065051 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -35.607 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1095.652710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.652710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.054363 (E_RNA) where: Base-Base interactions energy: -757.539 where: short stacking energy: -316.975 Base-Backbone interact. energy: -1.261 local terms energy: -337.253953 where: bonds (distance) C4'-P energy: -66.139 bonds (distance) P-C4' energy: -63.248 flat angles C4'-P-C4' energy: -63.044 flat angles P-C4'-P energy: -44.276 tors. eta vs tors. theta energy: -100.546 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1074.917082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.917082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.978165 (E_RNA) where: Base-Base interactions energy: -758.096 where: short stacking energy: -311.279 Base-Backbone interact. energy: -0.135 local terms energy: -318.747896 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -62.071 flat angles C4'-P-C4' energy: -65.674 flat angles P-C4'-P energy: -46.754 tors. eta vs tors. theta energy: -96.025 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1043.336647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.336647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.017272 (E_RNA) where: Base-Base interactions energy: -723.930 where: short stacking energy: -294.722 Base-Backbone interact. energy: -0.289 local terms energy: -319.797633 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -56.112 flat angles C4'-P-C4' energy: -64.606 flat angles P-C4'-P energy: -51.157 tors. eta vs tors. theta energy: -94.265 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1004.859327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.859327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.250500 (E_RNA) where: Base-Base interactions energy: -715.212 where: short stacking energy: -287.840 Base-Backbone interact. energy: -1.090 local terms energy: -288.947824 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -62.431 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -78.966 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1025.734626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.734626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.999002 (E_RNA) where: Base-Base interactions energy: -720.322 where: short stacking energy: -297.621 Base-Backbone interact. energy: -0.652 local terms energy: -306.024399 where: bonds (distance) C4'-P energy: -54.744 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -68.707 flat angles P-C4'-P energy: -42.861 tors. eta vs tors. theta energy: -84.390 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -965.457313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.457313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.911849 (E_RNA) where: Base-Base interactions energy: -682.336 where: short stacking energy: -266.092 Base-Backbone interact. energy: -0.901 local terms energy: -282.674739 where: bonds (distance) C4'-P energy: -54.193 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -87.311 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -925.340892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.340892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.743594 (E_RNA) where: Base-Base interactions energy: -660.241 where: short stacking energy: -255.635 Base-Backbone interact. energy: -1.252 local terms energy: -264.250592 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -81.622 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -916.443969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.443969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.022929 (E_RNA) where: Base-Base interactions energy: -653.872 where: short stacking energy: -253.755 Base-Backbone interact. energy: -0.776 local terms energy: -262.374542 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -76.184 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -776.696832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.696832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.622185 (E_RNA) where: Base-Base interactions energy: -557.848 where: short stacking energy: -219.181 Base-Backbone interact. energy: 3.165 local terms energy: -222.938905 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -54.337 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -691.609956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.609956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.617555 (E_RNA) where: Base-Base interactions energy: -481.296 where: short stacking energy: -184.312 Base-Backbone interact. energy: -0.523 local terms energy: -211.797617 where: bonds (distance) C4'-P energy: -56.221 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1083.261551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.261551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.016135 (E_RNA) where: Base-Base interactions energy: -761.665 where: short stacking energy: -313.569 Base-Backbone interact. energy: -0.269 local terms energy: -322.082399 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -59.876 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -46.043 tors. eta vs tors. theta energy: -99.254 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1083.629585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.629585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.489087 (E_RNA) where: Base-Base interactions energy: -767.541 where: short stacking energy: -325.041 Base-Backbone interact. energy: -0.336 local terms energy: -316.612640 where: bonds (distance) C4'-P energy: -59.497 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -66.973 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -90.560 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1034.906290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.906290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.358663 (E_RNA) where: Base-Base interactions energy: -743.416 where: short stacking energy: -317.623 Base-Backbone interact. energy: -1.048 local terms energy: -290.895230 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -59.924 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -89.434 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1004.073696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.073696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.695888 (E_RNA) where: Base-Base interactions energy: -704.529 where: short stacking energy: -281.009 Base-Backbone interact. energy: -1.016 local terms energy: -299.151417 where: bonds (distance) C4'-P energy: -53.154 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -64.261 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -84.722 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -984.755037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.755037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.896705 (E_RNA) where: Base-Base interactions energy: -698.577 where: short stacking energy: -294.607 Base-Backbone interact. energy: 0.100 local terms energy: -286.419032 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -87.113 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -997.341090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.341090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.101656 (E_RNA) where: Base-Base interactions energy: -719.539 where: short stacking energy: -294.826 Base-Backbone interact. energy: -0.752 local terms energy: -279.811234 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -58.288 flat angles P-C4'-P energy: -46.022 tors. eta vs tors. theta energy: -88.407 Dist. restrs. and SS energy: 2.761 (S_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: 454 Temperature: 1.200000 Total energy: -894.054785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.054785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.747826 (E_RNA) where: Base-Base interactions energy: -646.101 where: short stacking energy: -274.219 Base-Backbone interact. energy: -1.315 local terms energy: -249.332026 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -72.312 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -920.432032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.432032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.890151 (E_RNA) where: Base-Base interactions energy: -660.200 where: short stacking energy: -268.877 Base-Backbone interact. energy: -2.713 local terms energy: -257.976400 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -78.624 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -756.366428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.366428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.134847 (E_RNA) where: Base-Base interactions energy: -542.505 where: short stacking energy: -234.214 Base-Backbone interact. energy: -2.197 local terms energy: -213.433187 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -54.671 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -721.294538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.294538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.127312 (E_RNA) where: Base-Base interactions energy: -490.709 where: short stacking energy: -209.646 Base-Backbone interact. energy: -0.323 local terms energy: -231.094673 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -64.458 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.833 (S_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: 455 Temperature: 0.900000 Total energy: -1078.162877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.162877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.189955 (E_RNA) where: Base-Base interactions energy: -765.907 where: short stacking energy: -309.771 Base-Backbone interact. energy: -1.311 local terms energy: -312.972700 where: bonds (distance) C4'-P energy: -61.458 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -57.846 flat angles P-C4'-P energy: -49.292 tors. eta vs tors. theta energy: -100.437 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1048.993055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.993055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.223835 (E_RNA) where: Base-Base interactions energy: -753.511 where: short stacking energy: -314.106 Base-Backbone interact. energy: 0.674 local terms energy: -297.387163 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -61.273 flat angles P-C4'-P energy: -42.247 tors. eta vs tors. theta energy: -90.723 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1057.667157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.667157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.221985 (E_RNA) where: Base-Base interactions energy: -737.487 where: short stacking energy: -313.983 Base-Backbone interact. energy: -1.092 local terms energy: -319.643695 where: bonds (distance) C4'-P energy: -59.942 bonds (distance) P-C4' energy: -58.978 flat angles C4'-P-C4' energy: -66.780 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -92.262 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1027.039558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.039558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.361611 (E_RNA) where: Base-Base interactions energy: -728.106 where: short stacking energy: -291.793 Base-Backbone interact. energy: -0.634 local terms energy: -298.621530 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -60.219 flat angles C4'-P-C4' energy: -59.890 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -84.262 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -998.102741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.102741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.618494 (E_RNA) where: Base-Base interactions energy: -725.836 where: short stacking energy: -315.428 Base-Backbone interact. energy: 2.036 local terms energy: -274.818693 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -88.401 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -997.408908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.408908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.434862 (E_RNA) where: Base-Base interactions energy: -705.776 where: short stacking energy: -284.259 Base-Backbone interact. energy: -0.395 local terms energy: -293.264303 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -63.436 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -84.979 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -903.383382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.383382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.104781 (E_RNA) where: Base-Base interactions energy: -647.850 where: short stacking energy: -261.045 Base-Backbone interact. energy: 6.425 local terms energy: -264.679562 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -80.506 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -931.116829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.116829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.363767 (E_RNA) where: Base-Base interactions energy: -673.086 where: short stacking energy: -274.208 Base-Backbone interact. energy: -0.280 local terms energy: -257.996924 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -77.122 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -773.372983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.372983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.963884 (E_RNA) where: Base-Base interactions energy: -561.969 where: short stacking energy: -216.547 Base-Backbone interact. energy: 9.155 local terms energy: -221.149905 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -56.032 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -718.144484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.144484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.365413 (E_RNA) where: Base-Base interactions energy: -523.337 where: short stacking energy: -216.881 Base-Backbone interact. energy: 3.010 local terms energy: -199.037784 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -54.036 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1083.294861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.294861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.689983 (E_RNA) where: Base-Base interactions energy: -759.298 where: short stacking energy: -329.824 Base-Backbone interact. energy: -0.298 local terms energy: -325.093293 where: bonds (distance) C4'-P energy: -58.028 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -60.974 flat angles P-C4'-P energy: -49.180 tors. eta vs tors. theta energy: -102.014 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1057.587517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.587517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.973009 (E_RNA) where: Base-Base interactions energy: -746.900 where: short stacking energy: -294.470 Base-Backbone interact. energy: -0.881 local terms energy: -310.191846 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -60.324 flat angles C4'-P-C4' energy: -63.323 flat angles P-C4'-P energy: -45.504 tors. eta vs tors. theta energy: -84.090 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1034.537496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.537496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.976484 (E_RNA) where: Base-Base interactions energy: -723.013 where: short stacking energy: -306.437 Base-Backbone interact. energy: -1.027 local terms energy: -310.936543 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -54.426 flat angles C4'-P-C4' energy: -68.606 flat angles P-C4'-P energy: -49.033 tors. eta vs tors. theta energy: -94.772 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1017.510013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.510013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.134415 (E_RNA) where: Base-Base interactions energy: -719.808 where: short stacking energy: -297.366 Base-Backbone interact. energy: -0.189 local terms energy: -298.137910 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -91.998 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1000.241937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.241937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.541116 (E_RNA) where: Base-Base interactions energy: -715.956 where: short stacking energy: -294.853 Base-Backbone interact. energy: -0.581 local terms energy: -284.003714 where: bonds (distance) C4'-P energy: -56.233 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -77.522 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -984.989982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.989982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.494425 (E_RNA) where: Base-Base interactions energy: -707.604 where: short stacking energy: -290.514 Base-Backbone interact. energy: -0.278 local terms energy: -278.612436 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -86.798 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. 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: -931.192253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.192253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.961529 (E_RNA) where: Base-Base interactions energy: -669.212 where: short stacking energy: -274.474 Base-Backbone interact. energy: -0.418 local terms energy: -262.331215 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -79.051 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -912.267201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.267201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.006917 (E_RNA) where: Base-Base interactions energy: -642.823 where: short stacking energy: -259.229 Base-Backbone interact. energy: 0.708 local terms energy: -272.892720 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -77.325 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -773.492448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.492448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.955333 (E_RNA) where: Base-Base interactions energy: -547.743 where: short stacking energy: -220.086 Base-Backbone interact. energy: 1.159 local terms energy: -229.371444 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -57.100 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -705.752089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.752089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.778150 (E_RNA) where: Base-Base interactions energy: -481.784 where: short stacking energy: -196.699 Base-Backbone interact. energy: -0.092 local terms energy: -226.902373 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1089.441724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.441724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.253963 (E_RNA) where: Base-Base interactions energy: -757.070 where: short stacking energy: -324.187 Base-Backbone interact. energy: -0.218 local terms energy: -333.966199 where: bonds (distance) C4'-P energy: -59.429 bonds (distance) P-C4' energy: -60.093 flat angles C4'-P-C4' energy: -68.164 flat angles P-C4'-P energy: -49.275 tors. eta vs tors. theta energy: -97.006 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1060.947617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.947617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.243216 (E_RNA) where: Base-Base interactions energy: -759.908 where: short stacking energy: -315.168 Base-Backbone interact. energy: -0.718 local terms energy: -300.616351 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -43.138 tors. eta vs tors. theta energy: -98.348 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1053.570905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.570905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.159098 (E_RNA) where: Base-Base interactions energy: -746.570 where: short stacking energy: -318.070 Base-Backbone interact. energy: -0.990 local terms energy: -306.598609 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -64.078 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -99.872 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1035.741336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.741336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.341795 (E_RNA) where: Base-Base interactions energy: -730.456 where: short stacking energy: -316.372 Base-Backbone interact. energy: -0.420 local terms energy: -305.466093 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -61.323 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -91.711 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -986.061922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.061922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.157342 (E_RNA) where: Base-Base interactions energy: -687.046 where: short stacking energy: -275.447 Base-Backbone interact. energy: -1.018 local terms energy: -298.093371 where: bonds (distance) C4'-P energy: -52.152 bonds (distance) P-C4' energy: -57.762 flat angles C4'-P-C4' energy: -67.203 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -81.281 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -993.351343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.351343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.399774 (E_RNA) where: Base-Base interactions energy: -712.014 where: short stacking energy: -298.857 Base-Backbone interact. energy: -0.333 local terms energy: -282.052844 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -63.956 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -93.342 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -924.679921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.679921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.306207 (E_RNA) where: Base-Base interactions energy: -672.913 where: short stacking energy: -271.023 Base-Backbone interact. energy: -1.229 local terms energy: -251.163914 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -78.692 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -883.356134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.356134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.144665 (E_RNA) where: Base-Base interactions energy: -623.087 where: short stacking energy: -269.941 Base-Backbone interact. energy: -0.712 local terms energy: -260.345150 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -71.906 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -766.851134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.851134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.789421 (E_RNA) where: Base-Base interactions energy: -553.429 where: short stacking energy: -232.760 Base-Backbone interact. energy: 5.415 local terms energy: -219.774858 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -58.905 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -667.964024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.964024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.024170 (E_RNA) where: Base-Base interactions energy: -471.807 where: short stacking energy: -205.565 Base-Backbone interact. energy: -2.221 local terms energy: -195.995399 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1081.300673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.300673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.755016 (E_RNA) where: Base-Base interactions energy: -753.850 where: short stacking energy: -312.952 Base-Backbone interact. energy: -0.340 local terms energy: -327.564815 where: bonds (distance) C4'-P energy: -62.311 bonds (distance) P-C4' energy: -57.339 flat angles C4'-P-C4' energy: -60.454 flat angles P-C4'-P energy: -48.132 tors. eta vs tors. theta energy: -99.329 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1085.382895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.382895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.464654 (E_RNA) where: Base-Base interactions energy: -754.249 where: short stacking energy: -305.278 Base-Backbone interact. energy: -1.120 local terms energy: -330.095207 where: bonds (distance) C4'-P energy: -61.807 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -68.873 flat angles P-C4'-P energy: -49.298 tors. eta vs tors. theta energy: -102.601 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1076.437021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.437021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.860606 (E_RNA) where: Base-Base interactions energy: -753.305 where: short stacking energy: -316.392 Base-Backbone interact. energy: -0.512 local terms energy: -323.043349 where: bonds (distance) C4'-P energy: -55.839 bonds (distance) P-C4' energy: -60.894 flat angles C4'-P-C4' energy: -65.452 flat angles P-C4'-P energy: -43.422 tors. eta vs tors. theta energy: -97.437 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1037.966690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.966690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.748914 (E_RNA) where: Base-Base interactions energy: -732.660 where: short stacking energy: -299.028 Base-Backbone interact. energy: -0.996 local terms energy: -305.092875 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -64.219 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -97.219 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -983.385175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.385175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.468034 (E_RNA) where: Base-Base interactions energy: -709.361 where: short stacking energy: -292.398 Base-Backbone interact. energy: 1.321 local terms energy: -276.427623 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -60.587 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -88.541 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -964.384526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.384526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.123816 (E_RNA) where: Base-Base interactions energy: -701.668 where: short stacking energy: -280.113 Base-Backbone interact. energy: -1.475 local terms energy: -261.981287 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -76.238 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -949.031536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.031536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.597661 (E_RNA) where: Base-Base interactions energy: -673.623 where: short stacking energy: -277.681 Base-Backbone interact. energy: -0.324 local terms energy: -275.651026 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -44.097 tors. eta vs tors. theta energy: -77.374 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -902.364021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.364021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.560796 (E_RNA) where: Base-Base interactions energy: -649.766 where: short stacking energy: -264.198 Base-Backbone interact. energy: 6.398 local terms energy: -260.192973 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -73.350 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -772.566599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.566599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.207131 (E_RNA) where: Base-Base interactions energy: -558.174 where: short stacking energy: -217.990 Base-Backbone interact. energy: -2.537 local terms energy: -212.495743 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -697.046541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.046541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.643362 (E_RNA) where: Base-Base interactions energy: -485.895 where: short stacking energy: -192.101 Base-Backbone interact. energy: 1.218 local terms energy: -212.966292 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1075.900812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.900812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.288159 (E_RNA) where: Base-Base interactions energy: -773.562 where: short stacking energy: -312.779 Base-Backbone interact. energy: -1.710 local terms energy: -301.015992 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -66.442 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -93.322 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1065.271697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.271697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.927040 (E_RNA) where: Base-Base interactions energy: -750.881 where: short stacking energy: -307.006 Base-Backbone interact. energy: -0.887 local terms energy: -314.158731 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -66.976 flat angles P-C4'-P energy: -45.005 tors. eta vs tors. theta energy: -92.504 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1042.897462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.897462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.228056 (E_RNA) where: Base-Base interactions energy: -743.274 where: short stacking energy: -324.345 Base-Backbone interact. energy: -0.538 local terms energy: -299.415297 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -61.918 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -95.104 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1025.752523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.752523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.142416 (E_RNA) where: Base-Base interactions energy: -728.374 where: short stacking energy: -298.333 Base-Backbone interact. energy: -0.189 local terms energy: -297.579794 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -64.962 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -90.918 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -994.068889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.068889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.249266 (E_RNA) where: Base-Base interactions energy: -706.565 where: short stacking energy: -285.222 Base-Backbone interact. energy: -1.376 local terms energy: -287.308328 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -63.636 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -89.973 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -990.920611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.920611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.256726 (E_RNA) where: Base-Base interactions energy: -693.702 where: short stacking energy: -284.248 Base-Backbone interact. energy: -1.256 local terms energy: -296.298679 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -61.095 flat angles P-C4'-P energy: -46.973 tors. eta vs tors. theta energy: -85.830 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -958.754141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.754141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.019601 (E_RNA) where: Base-Base interactions energy: -691.317 where: short stacking energy: -283.212 Base-Backbone interact. energy: -1.173 local terms energy: -266.530025 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -82.695 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -872.242427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.242427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.301795 (E_RNA) where: Base-Base interactions energy: -633.822 where: short stacking energy: -238.690 Base-Backbone interact. energy: -0.756 local terms energy: -238.723380 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -60.783 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -770.415630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.415630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.085532 (E_RNA) where: Base-Base interactions energy: -535.631 where: short stacking energy: -212.804 Base-Backbone interact. energy: 1.052 local terms energy: -236.506333 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -59.048 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -52.940 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -711.771471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.771471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.332877 (E_RNA) where: Base-Base interactions energy: -488.853 where: short stacking energy: -183.420 Base-Backbone interact. energy: -0.439 local terms energy: -223.040874 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1076.148651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.148651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.383885 (E_RNA) where: Base-Base interactions energy: -751.738 where: short stacking energy: -321.109 Base-Backbone interact. energy: -0.127 local terms energy: -326.519192 where: bonds (distance) C4'-P energy: -54.795 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -69.757 flat angles P-C4'-P energy: -47.085 tors. eta vs tors. theta energy: -102.975 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1077.382152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.382152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.491758 (E_RNA) where: Base-Base interactions energy: -772.035 where: short stacking energy: -314.968 Base-Backbone interact. energy: -0.569 local terms energy: -304.887037 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -67.597 flat angles P-C4'-P energy: -43.430 tors. eta vs tors. theta energy: -93.948 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1049.808104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.808104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.989424 (E_RNA) where: Base-Base interactions energy: -723.951 where: short stacking energy: -300.165 Base-Backbone interact. energy: -0.983 local terms energy: -326.054613 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -62.442 flat angles C4'-P-C4' energy: -68.124 flat angles P-C4'-P energy: -46.417 tors. eta vs tors. theta energy: -97.858 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1019.002816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.002816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.235184 (E_RNA) where: Base-Base interactions energy: -729.370 where: short stacking energy: -309.113 Base-Backbone interact. energy: 5.603 local terms energy: -295.468475 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -65.922 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -87.007 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -991.076405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.076405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.615626 (E_RNA) where: Base-Base interactions energy: -722.225 where: short stacking energy: -299.479 Base-Backbone interact. energy: 0.610 local terms energy: -270.000750 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -92.600 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1001.392318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.392318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.969714 (E_RNA) where: Base-Base interactions energy: -708.945 where: short stacking energy: -297.085 Base-Backbone interact. energy: -0.449 local terms energy: -292.575774 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -98.060 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -951.107023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.107023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.524535 (E_RNA) where: Base-Base interactions energy: -692.100 where: short stacking energy: -289.406 Base-Backbone interact. energy: -1.048 local terms energy: -258.376669 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -81.884 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -881.098394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.098394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.874832 (E_RNA) where: Base-Base interactions energy: -639.030 where: short stacking energy: -260.643 Base-Backbone interact. energy: -0.741 local terms energy: -244.103851 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -68.867 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -799.297779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.297779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.762580 (E_RNA) where: Base-Base interactions energy: -573.359 where: short stacking energy: -230.417 Base-Backbone interact. energy: -0.566 local terms energy: -225.837410 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -55.024 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -750.699900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.699900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.413977 (E_RNA) where: Base-Base interactions energy: -530.641 where: short stacking energy: -227.581 Base-Backbone interact. energy: 4.270 local terms energy: -225.042432 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -56.738 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1083.679583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.679583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.818105 (E_RNA) where: Base-Base interactions energy: -764.122 where: short stacking energy: -330.951 Base-Backbone interact. energy: 0.443 local terms energy: -322.139772 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -58.270 flat angles C4'-P-C4' energy: -67.209 flat angles P-C4'-P energy: -46.216 tors. eta vs tors. theta energy: -97.218 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1056.985697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.985697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.582862 (E_RNA) where: Base-Base interactions energy: -750.021 where: short stacking energy: -324.228 Base-Backbone interact. energy: -0.222 local terms energy: -307.339599 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -58.485 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -95.827 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1072.256735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.256735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.434993 (E_RNA) where: Base-Base interactions energy: -758.343 where: short stacking energy: -317.450 Base-Backbone interact. energy: -0.115 local terms energy: -313.976610 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -61.015 flat angles P-C4'-P energy: -46.522 tors. eta vs tors. theta energy: -96.524 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1044.412086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.412086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.842233 (E_RNA) where: Base-Base interactions energy: -739.294 where: short stacking energy: -305.190 Base-Backbone interact. energy: -0.478 local terms energy: -305.069773 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -58.713 flat angles C4'-P-C4' energy: -59.153 flat angles P-C4'-P energy: -45.912 tors. eta vs tors. theta energy: -91.520 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1014.194679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.194679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.772494 (E_RNA) where: Base-Base interactions energy: -721.679 where: short stacking energy: -302.379 Base-Backbone interact. energy: -0.838 local terms energy: -292.255993 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -96.026 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -963.633802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.633802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.222777 (E_RNA) where: Base-Base interactions energy: -703.681 where: short stacking energy: -299.025 Base-Backbone interact. energy: -0.290 local terms energy: -260.252147 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -87.974 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -958.549973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.549973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.022107 (E_RNA) where: Base-Base interactions energy: -676.444 where: short stacking energy: -283.633 Base-Backbone interact. energy: 2.447 local terms energy: -285.024749 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -54.207 flat angles P-C4'-P energy: -45.107 tors. eta vs tors. theta energy: -87.928 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -922.051156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.051156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.293877 (E_RNA) where: Base-Base interactions energy: -661.705 where: short stacking energy: -271.526 Base-Backbone interact. energy: -1.101 local terms energy: -260.487983 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -78.574 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -767.327702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.327702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.594260 (E_RNA) where: Base-Base interactions energy: -524.568 where: short stacking energy: -222.919 Base-Backbone interact. energy: -2.270 local terms energy: -241.756710 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -705.277987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.277987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.911611 (E_RNA) where: Base-Base interactions energy: -498.117 where: short stacking energy: -206.762 Base-Backbone interact. energy: 2.840 local terms energy: -210.634543 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1072.872261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.872261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.418949 (E_RNA) where: Base-Base interactions energy: -747.915 where: short stacking energy: -298.242 Base-Backbone interact. energy: -0.752 local terms energy: -324.751699 where: bonds (distance) C4'-P energy: -53.687 bonds (distance) P-C4' energy: -62.326 flat angles C4'-P-C4' energy: -68.109 flat angles P-C4'-P energy: -47.868 tors. eta vs tors. theta energy: -92.761 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1056.889579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.889579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.544715 (E_RNA) where: Base-Base interactions energy: -746.869 where: short stacking energy: -322.637 Base-Backbone interact. energy: -0.392 local terms energy: -311.283517 where: bonds (distance) C4'-P energy: -57.526 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -61.566 flat angles P-C4'-P energy: -44.001 tors. eta vs tors. theta energy: -94.601 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1076.008046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.008046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.363914 (E_RNA) where: Base-Base interactions energy: -742.909 where: short stacking energy: -309.627 Base-Backbone interact. energy: -2.179 local terms energy: -331.275686 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -62.869 flat angles C4'-P-C4' energy: -66.160 flat angles P-C4'-P energy: -51.135 tors. eta vs tors. theta energy: -95.365 Dist. restrs. and SS energy: 0.356 (S_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: 462 Temperature: 1.050000 Total energy: -1032.558260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.558260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.027520 (E_RNA) where: Base-Base interactions energy: -717.029 where: short stacking energy: -299.662 Base-Backbone interact. energy: -0.440 local terms energy: -315.558742 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -58.803 flat angles C4'-P-C4' energy: -64.468 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -92.170 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -990.104820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.104820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.860967 (E_RNA) where: Base-Base interactions energy: -702.001 where: short stacking energy: -300.530 Base-Backbone interact. energy: -0.030 local terms energy: -288.830276 where: bonds (distance) C4'-P energy: -49.388 bonds (distance) P-C4' energy: -54.790 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -85.590 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -955.239566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.239566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.197352 (E_RNA) where: Base-Base interactions energy: -662.455 where: short stacking energy: -284.568 Base-Backbone interact. energy: -0.952 local terms energy: -292.790451 where: bonds (distance) C4'-P energy: -56.384 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -62.460 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -83.111 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -982.396326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.396326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.690885 (E_RNA) where: Base-Base interactions energy: -696.275 where: short stacking energy: -290.411 Base-Backbone interact. energy: 0.652 local terms energy: -287.068291 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -60.750 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -86.121 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -905.728958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.728958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.690276 (E_RNA) where: Base-Base interactions energy: -628.592 where: short stacking energy: -267.812 Base-Backbone interact. energy: 0.779 local terms energy: -279.877019 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -39.848 tors. eta vs tors. theta energy: -81.771 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -744.958019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.958019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.581126 (E_RNA) where: Base-Base interactions energy: -529.520 where: short stacking energy: -217.436 Base-Backbone interact. energy: -2.942 local terms energy: -213.118978 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -711.508125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.508125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.282354 (E_RNA) where: Base-Base interactions energy: -513.017 where: short stacking energy: -224.903 Base-Backbone interact. energy: -0.219 local terms energy: -199.045478 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1082.879446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.879446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.328672 (E_RNA) where: Base-Base interactions energy: -768.044 where: short stacking energy: -324.064 Base-Backbone interact. energy: -0.070 local terms energy: -315.215468 where: bonds (distance) C4'-P energy: -57.527 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -67.817 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -96.488 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1073.582468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.582468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.985615 (E_RNA) where: Base-Base interactions energy: -758.358 where: short stacking energy: -307.926 Base-Backbone interact. energy: -0.746 local terms energy: -315.880974 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -57.411 flat angles C4'-P-C4' energy: -61.452 flat angles P-C4'-P energy: -50.292 tors. eta vs tors. theta energy: -93.011 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1058.791555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.791555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.297580 (E_RNA) where: Base-Base interactions energy: -746.651 where: short stacking energy: -322.837 Base-Backbone interact. energy: 0.532 local terms energy: -313.179047 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -66.879 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -95.555 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1011.436528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.436528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.817609 (E_RNA) where: Base-Base interactions energy: -729.060 where: short stacking energy: -295.728 Base-Backbone interact. energy: -0.890 local terms energy: -281.868142 where: bonds (distance) C4'-P energy: -54.023 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -62.395 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -85.558 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -986.294617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.294617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.001204 (E_RNA) where: Base-Base interactions energy: -700.515 where: short stacking energy: -283.190 Base-Backbone interact. energy: -0.361 local terms energy: -286.125007 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -42.118 tors. eta vs tors. theta energy: -94.773 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1003.642153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.642153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.554259 (E_RNA) where: Base-Base interactions energy: -717.293 where: short stacking energy: -306.480 Base-Backbone interact. energy: -0.101 local terms energy: -287.160646 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -63.963 flat angles P-C4'-P energy: -40.717 tors. eta vs tors. theta energy: -92.745 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -951.039630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.039630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.587956 (E_RNA) where: Base-Base interactions energy: -679.443 where: short stacking energy: -266.978 Base-Backbone interact. energy: -0.456 local terms energy: -271.688802 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -48.975 tors. eta vs tors. theta energy: -73.144 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -902.103191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.103191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.337472 (E_RNA) where: Base-Base interactions energy: -654.116 where: short stacking energy: -265.818 Base-Backbone interact. energy: -0.629 local terms energy: -248.593255 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -76.628 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -766.659766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.659766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.872101 (E_RNA) where: Base-Base interactions energy: -537.668 where: short stacking energy: -202.887 Base-Backbone interact. energy: 2.016 local terms energy: -231.219923 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -59.605 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -680.713301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.713301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.694402 (E_RNA) where: Base-Base interactions energy: -488.194 where: short stacking energy: -207.744 Base-Backbone interact. energy: -0.271 local terms energy: -193.229987 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1090.574478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.574478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.934537 (E_RNA) where: Base-Base interactions energy: -775.940 where: short stacking energy: -322.872 Base-Backbone interact. energy: -0.227 local terms energy: -314.767567 where: bonds (distance) C4'-P energy: -59.426 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -48.312 tors. eta vs tors. theta energy: -93.732 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1054.061441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.061441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.206576 (E_RNA) where: Base-Base interactions energy: -750.392 where: short stacking energy: -314.165 Base-Backbone interact. energy: -0.179 local terms energy: -306.635588 where: bonds (distance) C4'-P energy: -53.186 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -64.919 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -93.525 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1049.510019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.510019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.739061 (E_RNA) where: Base-Base interactions energy: -743.124 where: short stacking energy: -306.624 Base-Backbone interact. energy: -0.603 local terms energy: -306.011583 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -67.137 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -95.475 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1041.554367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.554367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.110365 (E_RNA) where: Base-Base interactions energy: -738.843 where: short stacking energy: -292.453 Base-Backbone interact. energy: -0.450 local terms energy: -302.817020 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -62.162 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -93.295 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1017.760193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.760193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.062170 (E_RNA) where: Base-Base interactions energy: -722.126 where: short stacking energy: -305.905 Base-Backbone interact. energy: -1.185 local terms energy: -294.750967 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -55.634 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -93.208 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1010.722870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.722870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.357355 (E_RNA) where: Base-Base interactions energy: -726.416 where: short stacking energy: -309.464 Base-Backbone interact. energy: -0.437 local terms energy: -284.504829 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -64.085 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -89.682 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -961.645385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.645385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.305484 (E_RNA) where: Base-Base interactions energy: -693.281 where: short stacking energy: -285.205 Base-Backbone interact. energy: -1.376 local terms energy: -267.648836 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -65.336 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -84.631 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -904.347898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.347898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.604338 (E_RNA) where: Base-Base interactions energy: -641.278 where: short stacking energy: -266.987 Base-Backbone interact. energy: -0.528 local terms energy: -262.798319 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -61.121 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -76.702 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -741.273156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.273156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.653498 (E_RNA) where: Base-Base interactions energy: -521.552 where: short stacking energy: -190.912 Base-Backbone interact. energy: 1.219 local terms energy: -221.320334 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -58.538 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -697.573678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.573678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.963894 (E_RNA) where: Base-Base interactions energy: -481.958 where: short stacking energy: -190.645 Base-Backbone interact. energy: -0.446 local terms energy: -215.559867 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1074.499241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.499241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.848542 (E_RNA) where: Base-Base interactions energy: -757.837 where: short stacking energy: -332.957 Base-Backbone interact. energy: 0.799 local terms energy: -317.811365 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -64.867 flat angles C4'-P-C4' energy: -63.541 flat angles P-C4'-P energy: -43.572 tors. eta vs tors. theta energy: -99.302 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1049.821898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.821898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.581776 (E_RNA) where: Base-Base interactions energy: -731.843 where: short stacking energy: -316.034 Base-Backbone interact. energy: -0.860 local terms energy: -319.878677 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -64.359 flat angles C4'-P-C4' energy: -68.166 flat angles P-C4'-P energy: -43.487 tors. eta vs tors. theta energy: -90.683 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1038.575080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.575080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.007701 (E_RNA) where: Base-Base interactions energy: -723.876 where: short stacking energy: -311.043 Base-Backbone interact. energy: -0.101 local terms energy: -315.030763 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -67.625 flat angles P-C4'-P energy: -51.385 tors. eta vs tors. theta energy: -90.597 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1007.824692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.824692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.016807 (E_RNA) where: Base-Base interactions energy: -726.582 where: short stacking energy: -312.783 Base-Backbone interact. energy: -0.834 local terms energy: -280.601150 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -93.803 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1023.196411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.196411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.701274 (E_RNA) where: Base-Base interactions energy: -727.456 where: short stacking energy: -310.570 Base-Backbone interact. energy: -0.319 local terms energy: -295.925378 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -58.364 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -94.554 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1005.412162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.412162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.480450 (E_RNA) where: Base-Base interactions energy: -706.137 where: short stacking energy: -287.723 Base-Backbone interact. energy: -0.424 local terms energy: -299.919772 where: bonds (distance) C4'-P energy: -56.393 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -90.093 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -937.091521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.091521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.273373 (E_RNA) where: Base-Base interactions energy: -648.820 where: short stacking energy: -270.565 Base-Backbone interact. energy: -0.823 local terms energy: -288.629814 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -85.823 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -901.128100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.128100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.077185 (E_RNA) where: Base-Base interactions energy: -627.904 where: short stacking energy: -256.770 Base-Backbone interact. energy: -1.740 local terms energy: -272.433811 where: bonds (distance) C4'-P energy: -55.697 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -59.294 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -74.914 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -761.486471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.486471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.706844 (E_RNA) where: Base-Base interactions energy: -532.071 where: short stacking energy: -226.523 Base-Backbone interact. energy: 1.595 local terms energy: -232.230904 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -60.128 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -774.550732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.550732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.434720 (E_RNA) where: Base-Base interactions energy: -536.018 where: short stacking energy: -211.343 Base-Backbone interact. energy: -0.749 local terms energy: -238.667652 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -59.546 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -54.272 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1084.476107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.476107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.116650 (E_RNA) where: Base-Base interactions energy: -762.829 where: short stacking energy: -317.272 Base-Backbone interact. energy: -1.267 local terms energy: -321.020972 where: bonds (distance) C4'-P energy: -60.358 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -65.252 flat angles P-C4'-P energy: -44.276 tors. eta vs tors. theta energy: -96.985 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1062.628213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.628213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.462220 (E_RNA) where: Base-Base interactions energy: -760.428 where: short stacking energy: -322.303 Base-Backbone interact. energy: 1.074 local terms energy: -304.108273 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -57.206 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -96.342 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1037.657263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.657263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.048514 (E_RNA) where: Base-Base interactions energy: -741.148 where: short stacking energy: -299.495 Base-Backbone interact. energy: -2.399 local terms energy: -294.501532 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -63.312 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -89.190 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1020.354883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.354883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.732821 (E_RNA) where: Base-Base interactions energy: -724.924 where: short stacking energy: -302.510 Base-Backbone interact. energy: -0.104 local terms energy: -297.704727 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -62.913 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -93.453 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1005.844796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.844796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.726686 (E_RNA) where: Base-Base interactions energy: -704.242 where: short stacking energy: -305.144 Base-Backbone interact. energy: -0.741 local terms energy: -301.743766 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -62.784 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -99.173 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -993.186894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.186894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.557034 (E_RNA) where: Base-Base interactions energy: -721.025 where: short stacking energy: -307.146 Base-Backbone interact. energy: 0.771 local terms energy: -273.303183 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -89.829 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -952.749895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.749895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.234804 (E_RNA) where: Base-Base interactions energy: -678.398 where: short stacking energy: -293.463 Base-Backbone interact. energy: -0.471 local terms energy: -274.365006 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -60.607 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -89.454 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -911.073678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.073678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.331287 (E_RNA) where: Base-Base interactions energy: -628.906 where: short stacking energy: -264.638 Base-Backbone interact. energy: -0.228 local terms energy: -284.197518 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -82.461 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -820.288820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.288820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.759989 (E_RNA) where: Base-Base interactions energy: -611.962 where: short stacking energy: -237.160 Base-Backbone interact. energy: 0.370 local terms energy: -210.167901 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -762.611725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.611725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.761053 (E_RNA) where: Base-Base interactions energy: -551.583 where: short stacking energy: -216.093 Base-Backbone interact. energy: -1.142 local terms energy: -211.035988 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1077.969752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.969752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.470200 (E_RNA) where: Base-Base interactions energy: -762.060 where: short stacking energy: -315.795 Base-Backbone interact. energy: -0.737 local terms energy: -315.672539 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -62.429 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -95.037 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1062.243665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.243665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.158409 (E_RNA) where: Base-Base interactions energy: -757.590 where: short stacking energy: -319.261 Base-Backbone interact. energy: -0.302 local terms energy: -305.266714 where: bonds (distance) C4'-P energy: -56.701 bonds (distance) P-C4' energy: -56.923 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -94.167 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1071.732454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.732454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.831630 (E_RNA) where: Base-Base interactions energy: -761.993 where: short stacking energy: -323.367 Base-Backbone interact. energy: -0.787 local terms energy: -310.052408 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -60.003 flat angles P-C4'-P energy: -46.728 tors. eta vs tors. theta energy: -96.662 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1010.355156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.355156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.957571 (E_RNA) where: Base-Base interactions energy: -717.339 where: short stacking energy: -303.204 Base-Backbone interact. energy: -0.859 local terms energy: -292.760145 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -95.851 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1021.608698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.608698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.511706 (E_RNA) where: Base-Base interactions energy: -735.695 where: short stacking energy: -315.829 Base-Backbone interact. energy: -0.105 local terms energy: -287.711441 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -100.173 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -952.564149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.564149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.908532 (E_RNA) where: Base-Base interactions energy: -680.815 where: short stacking energy: -278.691 Base-Backbone interact. energy: -1.308 local terms energy: -270.785895 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -84.373 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -976.374928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.374928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.051741 (E_RNA) where: Base-Base interactions energy: -684.528 where: short stacking energy: -283.619 Base-Backbone interact. energy: -2.151 local terms energy: -290.372322 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -63.141 flat angles P-C4'-P energy: -44.760 tors. eta vs tors. theta energy: -92.926 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -905.565685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.565685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.394752 (E_RNA) where: Base-Base interactions energy: -651.445 where: short stacking energy: -253.311 Base-Backbone interact. energy: -2.371 local terms energy: -252.579359 where: bonds (distance) C4'-P energy: -57.994 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -73.624 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -791.888216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.888216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.583488 (E_RNA) where: Base-Base interactions energy: -540.633 where: short stacking energy: -203.523 Base-Backbone interact. energy: -0.271 local terms energy: -252.679514 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -57.568 flat angles C4'-P-C4' energy: -60.021 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -59.972 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -711.247906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.247906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.004119 (E_RNA) where: Base-Base interactions energy: -489.840 where: short stacking energy: -209.600 Base-Backbone interact. energy: -0.067 local terms energy: -222.096473 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1075.610194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.610194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.052475 (E_RNA) where: Base-Base interactions energy: -754.437 where: short stacking energy: -320.189 Base-Backbone interact. energy: -0.806 local terms energy: -320.809935 where: bonds (distance) C4'-P energy: -56.965 bonds (distance) P-C4' energy: -56.692 flat angles C4'-P-C4' energy: -67.761 flat angles P-C4'-P energy: -45.778 tors. eta vs tors. theta energy: -93.613 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1066.397256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.397256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.833171 (E_RNA) where: Base-Base interactions energy: -757.131 where: short stacking energy: -311.058 Base-Backbone interact. energy: -0.428 local terms energy: -309.274174 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -49.759 tors. eta vs tors. theta energy: -98.587 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1054.314387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.314387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.738246 (E_RNA) where: Base-Base interactions energy: -738.280 where: short stacking energy: -304.881 Base-Backbone interact. energy: -0.466 local terms energy: -315.992832 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -58.681 flat angles C4'-P-C4' energy: -63.369 flat angles P-C4'-P energy: -51.167 tors. eta vs tors. theta energy: -91.874 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1019.829741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.829741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.293408 (E_RNA) where: Base-Base interactions energy: -710.507 where: short stacking energy: -291.591 Base-Backbone interact. energy: -0.906 local terms energy: -308.879879 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -59.791 flat angles C4'-P-C4' energy: -65.336 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -91.224 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1011.473140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.473140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.233324 (E_RNA) where: Base-Base interactions energy: -714.821 where: short stacking energy: -299.847 Base-Backbone interact. energy: -0.008 local terms energy: -297.404487 where: bonds (distance) C4'-P energy: -57.759 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -58.369 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -96.440 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -978.966291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.966291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.170261 (E_RNA) where: Base-Base interactions energy: -686.029 where: short stacking energy: -279.252 Base-Backbone interact. energy: -1.007 local terms energy: -292.134103 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -61.571 flat angles P-C4'-P energy: -42.771 tors. eta vs tors. theta energy: -83.100 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -971.730348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.730348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.419026 (E_RNA) where: Base-Base interactions energy: -697.885 where: short stacking energy: -277.872 Base-Backbone interact. energy: -0.318 local terms energy: -274.216185 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -87.680 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -917.331811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.331811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.387634 (E_RNA) where: Base-Base interactions energy: -661.010 where: short stacking energy: -268.044 Base-Backbone interact. energy: 1.917 local terms energy: -259.295304 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -82.106 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -782.810044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.810044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.071135 (E_RNA) where: Base-Base interactions energy: -547.242 where: short stacking energy: -223.845 Base-Backbone interact. energy: -2.159 local terms energy: -234.670403 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -59.817 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -741.814308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.814308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.277477 (E_RNA) where: Base-Base interactions energy: -526.437 where: short stacking energy: -195.860 Base-Backbone interact. energy: -1.568 local terms energy: -214.272029 where: bonds (distance) C4'-P energy: -55.714 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1088.094721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.094721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.461822 (E_RNA) where: Base-Base interactions energy: -753.596 where: short stacking energy: -320.738 Base-Backbone interact. energy: -0.665 local terms energy: -334.200920 where: bonds (distance) C4'-P energy: -58.093 bonds (distance) P-C4' energy: -64.330 flat angles C4'-P-C4' energy: -72.292 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -90.960 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1084.465050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.465050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.056177 (E_RNA) where: Base-Base interactions energy: -764.369 where: short stacking energy: -323.457 Base-Backbone interact. energy: -0.905 local terms energy: -319.782723 where: bonds (distance) C4'-P energy: -54.015 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -67.581 flat angles P-C4'-P energy: -45.930 tors. eta vs tors. theta energy: -99.211 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1036.398664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.398664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.773667 (E_RNA) where: Base-Base interactions energy: -740.460 where: short stacking energy: -313.474 Base-Backbone interact. energy: -0.707 local terms energy: -295.606676 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -60.796 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -95.635 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1031.952557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.952557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.368366 (E_RNA) where: Base-Base interactions energy: -725.167 where: short stacking energy: -315.516 Base-Backbone interact. energy: -0.510 local terms energy: -307.690936 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -63.323 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -95.895 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -991.529522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.529522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.087350 (E_RNA) where: Base-Base interactions energy: -710.777 where: short stacking energy: -300.631 Base-Backbone interact. energy: 0.451 local terms energy: -281.760555 where: bonds (distance) C4'-P energy: -56.127 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -93.492 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -985.356779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.356779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.987283 (E_RNA) where: Base-Base interactions energy: -712.605 where: short stacking energy: -292.860 Base-Backbone interact. energy: -0.809 local terms energy: -274.573714 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -58.165 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -86.372 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -921.583728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.583728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.735115 (E_RNA) where: Base-Base interactions energy: -664.282 where: short stacking energy: -279.590 Base-Backbone interact. energy: 0.676 local terms energy: -261.129125 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -60.525 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -86.032 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -897.732108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.732108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.868897 (E_RNA) where: Base-Base interactions energy: -636.102 where: short stacking energy: -251.869 Base-Backbone interact. energy: -1.268 local terms energy: -260.499324 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -42.202 tors. eta vs tors. theta energy: -71.828 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -757.423311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.423311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.367182 (E_RNA) where: Base-Base interactions energy: -524.766 where: short stacking energy: -213.901 Base-Backbone interact. energy: 3.139 local terms energy: -236.740136 where: bonds (distance) C4'-P energy: -63.272 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -727.080166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.080166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.912072 (E_RNA) where: Base-Base interactions energy: -511.982 where: short stacking energy: -198.157 Base-Backbone interact. energy: 2.448 local terms energy: -218.378192 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1082.280762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.280762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.952707 (E_RNA) where: Base-Base interactions energy: -772.649 where: short stacking energy: -312.136 Base-Backbone interact. energy: -0.194 local terms energy: -311.110033 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -44.275 tors. eta vs tors. theta energy: -95.694 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1058.595585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.595585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.242141 (E_RNA) where: Base-Base interactions energy: -751.599 where: short stacking energy: -312.138 Base-Backbone interact. energy: -0.930 local terms energy: -306.712847 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -62.434 flat angles C4'-P-C4' energy: -66.288 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -89.138 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1024.732746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.732746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.000284 (E_RNA) where: Base-Base interactions energy: -723.614 where: short stacking energy: -295.417 Base-Backbone interact. energy: 0.400 local terms energy: -302.786673 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -69.097 flat angles P-C4'-P energy: -41.448 tors. eta vs tors. theta energy: -83.282 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1004.984395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.984395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.044464 (E_RNA) where: Base-Base interactions energy: -699.942 where: short stacking energy: -292.622 Base-Backbone interact. energy: -0.150 local terms energy: -305.952048 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -56.949 flat angles C4'-P-C4' energy: -60.354 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -88.581 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1000.161119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.161119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.514398 (E_RNA) where: Base-Base interactions energy: -720.833 where: short stacking energy: -292.428 Base-Backbone interact. energy: 0.212 local terms energy: -279.893919 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -60.609 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -89.352 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -979.937894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.937894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.553902 (E_RNA) where: Base-Base interactions energy: -680.696 where: short stacking energy: -281.595 Base-Backbone interact. energy: -0.277 local terms energy: -299.580861 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -62.786 flat angles P-C4'-P energy: -44.055 tors. eta vs tors. theta energy: -85.130 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -932.793965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.793965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.277526 (E_RNA) where: Base-Base interactions energy: -673.856 where: short stacking energy: -268.513 Base-Backbone interact. energy: 1.963 local terms energy: -261.385204 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -62.989 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -80.784 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -898.397309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.397309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.239971 (E_RNA) where: Base-Base interactions energy: -634.660 where: short stacking energy: -254.433 Base-Backbone interact. energy: -0.964 local terms energy: -264.616580 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -56.651 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -72.754 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -790.868104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.868104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.245875 (E_RNA) where: Base-Base interactions energy: -577.246 where: short stacking energy: -237.525 Base-Backbone interact. energy: -1.708 local terms energy: -212.291209 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -56.029 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -703.886196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.886196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.145079 (E_RNA) where: Base-Base interactions energy: -498.027 where: short stacking energy: -209.652 Base-Backbone interact. energy: 0.895 local terms energy: -208.013280 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1088.611774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.611774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.985688 (E_RNA) where: Base-Base interactions energy: -763.592 where: short stacking energy: -323.032 Base-Backbone interact. energy: 0.115 local terms energy: -325.509041 where: bonds (distance) C4'-P energy: -56.602 bonds (distance) P-C4' energy: -62.397 flat angles C4'-P-C4' energy: -64.522 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -95.609 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1082.290116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.290116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.871893 (E_RNA) where: Base-Base interactions energy: -748.008 where: short stacking energy: -327.528 Base-Backbone interact. energy: -1.589 local terms energy: -333.274504 where: bonds (distance) C4'-P energy: -57.742 bonds (distance) P-C4' energy: -65.932 flat angles C4'-P-C4' energy: -64.780 flat angles P-C4'-P energy: -48.581 tors. eta vs tors. theta energy: -96.240 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1048.073948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.073948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.733342 (E_RNA) where: Base-Base interactions energy: -747.289 where: short stacking energy: -305.746 Base-Backbone interact. energy: -1.499 local terms energy: -299.945210 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -60.600 flat angles C4'-P-C4' energy: -62.490 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -94.200 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1009.454349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.454349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.017880 (E_RNA) where: Base-Base interactions energy: -709.162 where: short stacking energy: -310.713 Base-Backbone interact. energy: -0.801 local terms energy: -301.055097 where: bonds (distance) C4'-P energy: -58.175 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -60.173 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -90.556 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1020.284489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.284489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.176323 (E_RNA) where: Base-Base interactions energy: -728.913 where: short stacking energy: -298.664 Base-Backbone interact. energy: -0.920 local terms energy: -291.343427 where: bonds (distance) C4'-P energy: -54.912 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -58.347 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -87.816 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -958.220562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.220562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.294553 (E_RNA) where: Base-Base interactions energy: -679.676 where: short stacking energy: -281.959 Base-Backbone interact. energy: -0.783 local terms energy: -278.835252 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -83.959 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -951.168800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.168800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.991614 (E_RNA) where: Base-Base interactions energy: -693.501 where: short stacking energy: -292.410 Base-Backbone interact. energy: -0.831 local terms energy: -257.659531 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -88.179 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -881.543129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.543129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.064145 (E_RNA) where: Base-Base interactions energy: -636.222 where: short stacking energy: -243.692 Base-Backbone interact. energy: 9.286 local terms energy: -255.127991 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -44.900 tors. eta vs tors. theta energy: -66.574 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -783.177220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.177220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.749821 (E_RNA) where: Base-Base interactions energy: -548.859 where: short stacking energy: -217.816 Base-Backbone interact. energy: -2.076 local terms energy: -233.814032 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -55.118 flat angles C4'-P-C4' energy: -54.104 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -700.363289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.363289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.688399 (E_RNA) where: Base-Base interactions energy: -497.606 where: short stacking energy: -208.230 Base-Backbone interact. energy: -0.574 local terms energy: -203.508390 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1080.168849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.168849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.322650 (E_RNA) where: Base-Base interactions energy: -760.129 where: short stacking energy: -321.378 Base-Backbone interact. energy: -0.865 local terms energy: -319.328593 where: bonds (distance) C4'-P energy: -60.084 bonds (distance) P-C4' energy: -62.542 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -40.098 tors. eta vs tors. theta energy: -99.347 Dist. restrs. and SS energy: 0.154 (S_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: 472 Temperature: 0.950000 Total energy: -1066.668087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.668087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.944926 (E_RNA) where: Base-Base interactions energy: -753.333 where: short stacking energy: -321.663 Base-Backbone interact. energy: -0.595 local terms energy: -313.017040 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -61.307 flat angles P-C4'-P energy: -46.833 tors. eta vs tors. theta energy: -102.358 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1028.245988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.245988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.828667 (E_RNA) where: Base-Base interactions energy: -717.965 where: short stacking energy: -308.232 Base-Backbone interact. energy: -0.643 local terms energy: -311.220345 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -66.382 flat angles P-C4'-P energy: -42.202 tors. eta vs tors. theta energy: -95.668 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1021.510571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.510571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.501022 (E_RNA) where: Base-Base interactions energy: -720.897 where: short stacking energy: -306.532 Base-Backbone interact. energy: 1.204 local terms energy: -303.807474 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -49.133 tors. eta vs tors. theta energy: -95.731 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1034.077356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.077356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.872857 (E_RNA) where: Base-Base interactions energy: -731.783 where: short stacking energy: -300.897 Base-Backbone interact. energy: -0.574 local terms energy: -302.515837 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -57.008 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -91.469 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -968.896827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.896827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.995410 (E_RNA) where: Base-Base interactions energy: -696.484 where: short stacking energy: -286.857 Base-Backbone interact. energy: -0.043 local terms energy: -272.467953 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -82.869 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -947.835493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.835493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.136088 (E_RNA) where: Base-Base interactions energy: -672.637 where: short stacking energy: -278.461 Base-Backbone interact. energy: -0.035 local terms energy: -275.463316 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -62.312 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -86.697 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -885.336082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.336082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.638115 (E_RNA) where: Base-Base interactions energy: -624.915 where: short stacking energy: -237.650 Base-Backbone interact. energy: -0.989 local terms energy: -259.733678 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -45.914 tors. eta vs tors. theta energy: -66.563 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -806.673874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.673874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.855551 (E_RNA) where: Base-Base interactions energy: -580.739 where: short stacking energy: -242.815 Base-Backbone interact. energy: 0.964 local terms energy: -228.081107 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -54.975 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -704.043693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.043693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.306678 (E_RNA) where: Base-Base interactions energy: -483.321 where: short stacking energy: -191.642 Base-Backbone interact. energy: 4.285 local terms energy: -225.270433 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -55.593 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1086.389670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.389670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.059186 (E_RNA) where: Base-Base interactions energy: -761.959 where: short stacking energy: -331.272 Base-Backbone interact. energy: -1.896 local terms energy: -323.204537 where: bonds (distance) C4'-P energy: -57.088 bonds (distance) P-C4' energy: -56.978 flat angles C4'-P-C4' energy: -69.382 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -94.886 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1062.409591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.409591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.997057 (E_RNA) where: Base-Base interactions energy: -758.558 where: short stacking energy: -319.912 Base-Backbone interact. energy: -0.855 local terms energy: -303.583390 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -65.654 flat angles P-C4'-P energy: -45.052 tors. eta vs tors. theta energy: -94.642 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1026.833928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.833928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.315602 (E_RNA) where: Base-Base interactions energy: -729.169 where: short stacking energy: -297.088 Base-Backbone interact. energy: -0.242 local terms energy: -298.904671 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -58.158 flat angles C4'-P-C4' energy: -62.516 flat angles P-C4'-P energy: -48.261 tors. eta vs tors. theta energy: -86.877 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1017.942855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.942855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.360136 (E_RNA) where: Base-Base interactions energy: -722.707 where: short stacking energy: -305.798 Base-Backbone interact. energy: -1.104 local terms energy: -295.548748 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -59.032 flat angles C4'-P-C4' energy: -53.579 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -90.494 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1014.024372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.024372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.279655 (E_RNA) where: Base-Base interactions energy: -706.019 where: short stacking energy: -282.258 Base-Backbone interact. energy: -1.122 local terms energy: -307.138148 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -59.568 flat angles P-C4'-P energy: -46.831 tors. eta vs tors. theta energy: -90.837 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -972.366372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.366372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.908615 (E_RNA) where: Base-Base interactions energy: -677.392 where: short stacking energy: -273.694 Base-Backbone interact. energy: -0.576 local terms energy: -294.940876 where: bonds (distance) C4'-P energy: -58.872 bonds (distance) P-C4' energy: -57.414 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -83.422 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -946.037835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.037835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.940171 (E_RNA) where: Base-Base interactions energy: -663.242 where: short stacking energy: -273.142 Base-Backbone interact. energy: -0.415 local terms energy: -283.282837 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -64.258 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -88.477 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -891.300566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.300566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.109687 (E_RNA) where: Base-Base interactions energy: -638.308 where: short stacking energy: -255.621 Base-Backbone interact. energy: -0.687 local terms energy: -254.114315 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -82.150 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -827.243984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.243984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.252457 (E_RNA) where: Base-Base interactions energy: -606.303 where: short stacking energy: -243.975 Base-Backbone interact. energy: -0.545 local terms energy: -221.404526 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -63.821 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -676.502481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.502481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.500120 (E_RNA) where: Base-Base interactions energy: -475.556 where: short stacking energy: -195.649 Base-Backbone interact. energy: -1.307 local terms energy: -202.637384 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1091.656034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.656034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.428826 (E_RNA) where: Base-Base interactions energy: -764.075 where: short stacking energy: -321.008 Base-Backbone interact. energy: -0.838 local terms energy: -327.515378 where: bonds (distance) C4'-P energy: -63.193 bonds (distance) P-C4' energy: -56.167 flat angles C4'-P-C4' energy: -65.747 flat angles P-C4'-P energy: -46.769 tors. eta vs tors. theta energy: -95.640 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1077.123667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.123667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.226755 (E_RNA) where: Base-Base interactions energy: -770.478 where: short stacking energy: -322.185 Base-Backbone interact. energy: -0.429 local terms energy: -307.319378 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -57.251 flat angles C4'-P-C4' energy: -61.823 flat angles P-C4'-P energy: -47.555 tors. eta vs tors. theta energy: -94.529 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1027.842678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.842678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.811565 (E_RNA) where: Base-Base interactions energy: -742.806 where: short stacking energy: -297.993 Base-Backbone interact. energy: -0.309 local terms energy: -285.697092 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -82.826 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1010.914091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.914091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.643607 (E_RNA) where: Base-Base interactions energy: -721.509 where: short stacking energy: -293.495 Base-Backbone interact. energy: -0.111 local terms energy: -290.023638 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -59.133 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -91.458 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -997.836768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.836768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.272993 (E_RNA) where: Base-Base interactions energy: -721.239 where: short stacking energy: -307.273 Base-Backbone interact. energy: 1.155 local terms energy: -278.188642 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -89.677 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -961.275234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.275234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.654384 (E_RNA) where: Base-Base interactions energy: -670.323 where: short stacking energy: -267.374 Base-Backbone interact. energy: -0.093 local terms energy: -291.238454 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -63.029 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -77.183 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -937.557340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.557340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.673360 (E_RNA) where: Base-Base interactions energy: -669.502 where: short stacking energy: -277.720 Base-Backbone interact. energy: -0.525 local terms energy: -269.646413 where: bonds (distance) C4'-P energy: -55.489 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -59.609 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -78.222 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -904.022752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.022752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.532596 (E_RNA) where: Base-Base interactions energy: -646.485 where: short stacking energy: -260.850 Base-Backbone interact. energy: 2.266 local terms energy: -261.313666 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -75.277 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -871.858031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.858031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.373062 (E_RNA) where: Base-Base interactions energy: -612.660 where: short stacking energy: -257.879 Base-Backbone interact. energy: -2.430 local terms energy: -258.282946 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -71.153 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -686.980907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.980907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.906385 (E_RNA) where: Base-Base interactions energy: -479.057 where: short stacking energy: -188.917 Base-Backbone interact. energy: 1.492 local terms energy: -210.341273 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1089.915427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.915427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.365900 (E_RNA) where: Base-Base interactions energy: -759.344 where: short stacking energy: -309.360 Base-Backbone interact. energy: -1.077 local terms energy: -329.944544 where: bonds (distance) C4'-P energy: -63.296 bonds (distance) P-C4' energy: -61.568 flat angles C4'-P-C4' energy: -64.290 flat angles P-C4'-P energy: -46.146 tors. eta vs tors. theta energy: -94.645 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1058.770288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.770288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.146615 (E_RNA) where: Base-Base interactions energy: -742.431 where: short stacking energy: -299.075 Base-Backbone interact. energy: -1.416 local terms energy: -315.300060 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -65.061 flat angles C4'-P-C4' energy: -62.213 flat angles P-C4'-P energy: -47.454 tors. eta vs tors. theta energy: -89.740 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1055.101579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.101579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.696861 (E_RNA) where: Base-Base interactions energy: -734.478 where: short stacking energy: -317.398 Base-Backbone interact. energy: 0.052 local terms energy: -323.271295 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -63.190 flat angles P-C4'-P energy: -46.975 tors. eta vs tors. theta energy: -104.281 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1010.819165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.819165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.231770 (E_RNA) where: Base-Base interactions energy: -725.433 where: short stacking energy: -290.551 Base-Backbone interact. energy: -1.918 local terms energy: -283.880798 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -88.333 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -998.179160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.179160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.930627 (E_RNA) where: Base-Base interactions energy: -710.591 where: short stacking energy: -286.920 Base-Backbone interact. energy: -0.957 local terms energy: -287.381812 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -58.965 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -87.498 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -966.365798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.365798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.970322 (E_RNA) where: Base-Base interactions energy: -689.284 where: short stacking energy: -294.850 Base-Backbone interact. energy: -0.970 local terms energy: -276.716310 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -92.125 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -936.444331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.444331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.345462 (E_RNA) where: Base-Base interactions energy: -666.336 where: short stacking energy: -280.445 Base-Backbone interact. energy: -0.166 local terms energy: -270.843061 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -78.572 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -917.650527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.650527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.457862 (E_RNA) where: Base-Base interactions energy: -676.579 where: short stacking energy: -277.168 Base-Backbone interact. energy: 0.072 local terms energy: -242.950238 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -77.875 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -848.710098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.710098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.786003 (E_RNA) where: Base-Base interactions energy: -607.996 where: short stacking energy: -239.606 Base-Backbone interact. energy: -3.490 local terms energy: -238.300944 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -61.446 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -653.588917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.588917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.361974 (E_RNA) where: Base-Base interactions energy: -453.540 where: short stacking energy: -185.647 Base-Backbone interact. energy: 2.045 local terms energy: -203.867505 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1093.870830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.870830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.295213 (E_RNA) where: Base-Base interactions energy: -770.516 where: short stacking energy: -325.922 Base-Backbone interact. energy: -0.573 local terms energy: -323.206199 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -57.689 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -47.846 tors. eta vs tors. theta energy: -100.184 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1060.584871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.584871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.625246 (E_RNA) where: Base-Base interactions energy: -753.083 where: short stacking energy: -309.424 Base-Backbone interact. energy: -1.838 local terms energy: -306.704141 where: bonds (distance) C4'-P energy: -55.947 bonds (distance) P-C4' energy: -54.756 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -43.909 tors. eta vs tors. theta energy: -93.785 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1047.899084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.899084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.442864 (E_RNA) where: Base-Base interactions energy: -741.602 where: short stacking energy: -303.354 Base-Backbone interact. energy: -0.234 local terms energy: -306.607048 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -67.752 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -99.152 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1029.355214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.355214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.801779 (E_RNA) where: Base-Base interactions energy: -728.975 where: short stacking energy: -315.889 Base-Backbone interact. energy: 2.337 local terms energy: -303.164374 where: bonds (distance) C4'-P energy: -53.021 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -64.740 flat angles P-C4'-P energy: -44.443 tors. eta vs tors. theta energy: -88.946 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1000.295424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.295424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.639617 (E_RNA) where: Base-Base interactions energy: -720.595 where: short stacking energy: -302.071 Base-Backbone interact. energy: -0.511 local terms energy: -279.533585 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -60.500 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -89.258 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -974.696788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.696788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.193578 (E_RNA) where: Base-Base interactions energy: -692.058 where: short stacking energy: -282.123 Base-Backbone interact. energy: -0.412 local terms energy: -282.723704 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -97.311 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -937.625231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.625231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.513605 (E_RNA) where: Base-Base interactions energy: -674.828 where: short stacking energy: -274.028 Base-Backbone interact. energy: -0.908 local terms energy: -263.777630 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -89.466 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -927.825039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.825039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.261285 (E_RNA) where: Base-Base interactions energy: -670.445 where: short stacking energy: -269.372 Base-Backbone interact. energy: -0.869 local terms energy: -256.947594 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -71.135 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -842.351475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.351475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.877875 (E_RNA) where: Base-Base interactions energy: -605.593 where: short stacking energy: -246.450 Base-Backbone interact. energy: -2.987 local terms energy: -235.298098 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -68.699 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -652.086966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.086966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.363462 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -171.548 Base-Backbone interact. energy: 5.852 local terms energy: -220.214121 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1075.568807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.568807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.953199 (E_RNA) where: Base-Base interactions energy: -752.003 where: short stacking energy: -301.027 Base-Backbone interact. energy: -0.953 local terms energy: -322.997084 where: bonds (distance) C4'-P energy: -58.312 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -68.618 flat angles P-C4'-P energy: -47.423 tors. eta vs tors. theta energy: -92.544 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1073.842433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.842433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.187607 (E_RNA) where: Base-Base interactions energy: -761.262 where: short stacking energy: -298.821 Base-Backbone interact. energy: -2.031 local terms energy: -310.894592 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -68.013 flat angles P-C4'-P energy: -46.972 tors. eta vs tors. theta energy: -91.404 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1027.933203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.933203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.255255 (E_RNA) where: Base-Base interactions energy: -716.515 where: short stacking energy: -301.646 Base-Backbone interact. energy: -0.437 local terms energy: -311.303925 where: bonds (distance) C4'-P energy: -57.647 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -46.504 tors. eta vs tors. theta energy: -91.914 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1029.354955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.354955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.962323 (E_RNA) where: Base-Base interactions energy: -730.732 where: short stacking energy: -308.484 Base-Backbone interact. energy: -1.522 local terms energy: -297.708343 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -93.121 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1003.889539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.889539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.393735 (E_RNA) where: Base-Base interactions energy: -714.634 where: short stacking energy: -295.769 Base-Backbone interact. energy: -1.378 local terms energy: -288.381836 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -64.184 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -88.903 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -954.833750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.833750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.571288 (E_RNA) where: Base-Base interactions energy: -683.052 where: short stacking energy: -275.206 Base-Backbone interact. energy: -0.346 local terms energy: -272.173082 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -85.321 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -974.642378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.642378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.932723 (E_RNA) where: Base-Base interactions energy: -698.794 where: short stacking energy: -300.080 Base-Backbone interact. energy: 1.051 local terms energy: -278.189966 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -43.739 tors. eta vs tors. theta energy: -96.596 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -864.295711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.295711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.062266 (E_RNA) where: Base-Base interactions energy: -636.188 where: short stacking energy: -248.560 Base-Backbone interact. energy: -0.040 local terms energy: -228.834651 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -60.934 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -920.739817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.739817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.396275 (E_RNA) where: Base-Base interactions energy: -672.603 where: short stacking energy: -268.131 Base-Backbone interact. energy: -0.125 local terms energy: -248.668489 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -60.681 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -76.369 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -693.139612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.139612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.138254 (E_RNA) where: Base-Base interactions energy: -490.156 where: short stacking energy: -206.375 Base-Backbone interact. energy: 0.574 local terms energy: -204.555688 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1088.294282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.294282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.774675 (E_RNA) where: Base-Base interactions energy: -776.325 where: short stacking energy: -296.410 Base-Backbone interact. energy: -1.219 local terms energy: -311.230374 where: bonds (distance) C4'-P energy: -59.362 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -48.679 tors. eta vs tors. theta energy: -96.066 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1052.875733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.875733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.102232 (E_RNA) where: Base-Base interactions energy: -742.687 where: short stacking energy: -297.219 Base-Backbone interact. energy: 0.185 local terms energy: -310.599920 where: bonds (distance) C4'-P energy: -58.504 bonds (distance) P-C4' energy: -57.791 flat angles C4'-P-C4' energy: -63.872 flat angles P-C4'-P energy: -41.404 tors. eta vs tors. theta energy: -89.029 Dist. restrs. and SS energy: 0.226 (S_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: 478 Temperature: 1.000000 Total energy: -1037.217704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.217704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.687299 (E_RNA) where: Base-Base interactions energy: -740.065 where: short stacking energy: -318.129 Base-Backbone interact. energy: -0.643 local terms energy: -296.979199 where: bonds (distance) C4'-P energy: -55.379 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -61.908 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -95.750 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1025.947508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.947508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.485032 (E_RNA) where: Base-Base interactions energy: -716.266 where: short stacking energy: -307.486 Base-Backbone interact. energy: -0.268 local terms energy: -309.950871 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -44.252 tors. eta vs tors. theta energy: -91.791 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -981.908700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.908700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.611887 (E_RNA) where: Base-Base interactions energy: -694.328 where: short stacking energy: -295.176 Base-Backbone interact. energy: -0.482 local terms energy: -287.801989 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -64.457 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -86.878 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -962.878934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.878934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.220984 (E_RNA) where: Base-Base interactions energy: -671.328 where: short stacking energy: -275.126 Base-Backbone interact. energy: -1.041 local terms energy: -291.851955 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -56.468 flat angles C4'-P-C4' energy: -60.401 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -81.914 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -951.075167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.075167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.934446 (E_RNA) where: Base-Base interactions energy: -664.279 where: short stacking energy: -266.827 Base-Backbone interact. energy: -0.606 local terms energy: -287.049087 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -88.268 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -871.430583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.430583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.563643 (E_RNA) where: Base-Base interactions energy: -628.731 where: short stacking energy: -258.635 Base-Backbone interact. energy: 0.897 local terms energy: -243.730057 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -73.259 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -891.502119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.502119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.884372 (E_RNA) where: Base-Base interactions energy: -660.526 where: short stacking energy: -261.549 Base-Backbone interact. energy: -0.401 local terms energy: -230.957561 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -70.160 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -706.387841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.387841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.092453 (E_RNA) where: Base-Base interactions energy: -487.470 where: short stacking energy: -186.040 Base-Backbone interact. energy: 1.824 local terms energy: -221.446787 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1079.805765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.805765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.603640 (E_RNA) where: Base-Base interactions energy: -775.599 where: short stacking energy: -315.779 Base-Backbone interact. energy: -1.779 local terms energy: -304.226149 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -60.131 flat angles C4'-P-C4' energy: -58.787 flat angles P-C4'-P energy: -48.246 tors. eta vs tors. theta energy: -90.562 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1054.508249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.508249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.868133 (E_RNA) where: Base-Base interactions energy: -719.666 where: short stacking energy: -304.311 Base-Backbone interact. energy: -0.166 local terms energy: -335.036362 where: bonds (distance) C4'-P energy: -59.528 bonds (distance) P-C4' energy: -65.913 flat angles C4'-P-C4' energy: -65.513 flat angles P-C4'-P energy: -48.261 tors. eta vs tors. theta energy: -95.822 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1051.112186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.112186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.671976 (E_RNA) where: Base-Base interactions energy: -747.695 where: short stacking energy: -316.331 Base-Backbone interact. energy: -0.178 local terms energy: -303.798127 where: bonds (distance) C4'-P energy: -58.346 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -94.181 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1018.225250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.225250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.225381 (E_RNA) where: Base-Base interactions energy: -712.221 where: short stacking energy: -296.097 Base-Backbone interact. energy: 0.081 local terms energy: -307.085718 where: bonds (distance) C4'-P energy: -61.594 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -64.355 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -88.232 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1006.372244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.372244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.966043 (E_RNA) where: Base-Base interactions energy: -703.815 where: short stacking energy: -297.602 Base-Backbone interact. energy: -0.656 local terms energy: -302.494481 where: bonds (distance) C4'-P energy: -55.838 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -91.566 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -935.560939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.560939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.195727 (E_RNA) where: Base-Base interactions energy: -655.881 where: short stacking energy: -280.736 Base-Backbone interact. energy: -1.627 local terms energy: -280.687477 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -83.401 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -956.001173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.001173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.649238 (E_RNA) where: Base-Base interactions energy: -676.798 where: short stacking energy: -295.069 Base-Backbone interact. energy: -0.580 local terms energy: -279.270461 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -55.739 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -92.596 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -880.048857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.048857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.670212 (E_RNA) where: Base-Base interactions energy: -626.646 where: short stacking energy: -251.910 Base-Backbone interact. energy: 0.175 local terms energy: -254.199333 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -44.512 tors. eta vs tors. theta energy: -73.829 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -841.214034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.214034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.568064 (E_RNA) where: Base-Base interactions energy: -598.549 where: short stacking energy: -221.589 Base-Backbone interact. energy: -0.087 local terms energy: -242.932265 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -56.845 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -733.623182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.623182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.386612 (E_RNA) where: Base-Base interactions energy: -515.576 where: short stacking energy: -215.823 Base-Backbone interact. energy: 0.029 local terms energy: -218.840026 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -57.106 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1086.727197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.727197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.145623 (E_RNA) where: Base-Base interactions energy: -747.558 where: short stacking energy: -325.139 Base-Backbone interact. energy: -0.045 local terms energy: -339.542096 where: bonds (distance) C4'-P energy: -62.482 bonds (distance) P-C4' energy: -67.618 flat angles C4'-P-C4' energy: -62.565 flat angles P-C4'-P energy: -49.453 tors. eta vs tors. theta energy: -97.424 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1066.246930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.246930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.473379 (E_RNA) where: Base-Base interactions energy: -750.931 where: short stacking energy: -321.800 Base-Backbone interact. energy: -0.899 local terms energy: -316.643371 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -63.248 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -93.141 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1057.596057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.596057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.962965 (E_RNA) where: Base-Base interactions energy: -730.561 where: short stacking energy: -303.884 Base-Backbone interact. energy: -1.690 local terms energy: -325.711657 where: bonds (distance) C4'-P energy: -65.813 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -66.244 flat angles P-C4'-P energy: -47.536 tors. eta vs tors. theta energy: -90.819 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1018.777608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.777608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.378421 (E_RNA) where: Base-Base interactions energy: -718.755 where: short stacking energy: -293.785 Base-Backbone interact. energy: 1.103 local terms energy: -301.725594 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -67.116 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -88.556 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1000.182020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.182020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.743017 (E_RNA) where: Base-Base interactions energy: -693.523 where: short stacking energy: -303.969 Base-Backbone interact. energy: -0.109 local terms energy: -308.110377 where: bonds (distance) C4'-P energy: -57.399 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -63.015 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -93.304 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -956.115172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.115172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.025560 (E_RNA) where: Base-Base interactions energy: -698.638 where: short stacking energy: -272.637 Base-Backbone interact. energy: 2.932 local terms energy: -261.319636 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -66.154 flat angles P-C4'-P energy: -48.930 tors. eta vs tors. theta energy: -75.632 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -938.630506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.630506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.384667 (E_RNA) where: Base-Base interactions energy: -679.575 where: short stacking energy: -278.846 Base-Backbone interact. energy: -1.177 local terms energy: -258.633178 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -81.390 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -948.262583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.262583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.675393 (E_RNA) where: Base-Base interactions energy: -685.753 where: short stacking energy: -265.557 Base-Backbone interact. energy: -0.725 local terms energy: -262.197183 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -60.490 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -81.509 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -861.755843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.755843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.168671 (E_RNA) where: Base-Base interactions energy: -617.691 where: short stacking energy: -251.441 Base-Backbone interact. energy: -1.063 local terms energy: -244.414114 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -68.002 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -751.954043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.954043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.750162 (E_RNA) where: Base-Base interactions energy: -523.344 where: short stacking energy: -199.063 Base-Backbone interact. energy: -0.810 local terms energy: -228.595912 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1092.658540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.658540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.443946 (E_RNA) where: Base-Base interactions energy: -784.589 where: short stacking energy: -318.527 Base-Backbone interact. energy: -0.974 local terms energy: -307.880691 where: bonds (distance) C4'-P energy: -56.861 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -63.745 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -96.976 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1069.785902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.785902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.997718 (E_RNA) where: Base-Base interactions energy: -769.768 where: short stacking energy: -319.655 Base-Backbone interact. energy: -0.537 local terms energy: -301.693300 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -59.961 flat angles P-C4'-P energy: -41.966 tors. eta vs tors. theta energy: -95.226 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1055.195144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.195144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.515773 (E_RNA) where: Base-Base interactions energy: -760.248 where: short stacking energy: -304.521 Base-Backbone interact. energy: -0.525 local terms energy: -294.741882 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -66.134 flat angles P-C4'-P energy: -46.026 tors. eta vs tors. theta energy: -85.160 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1005.888374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.888374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.254124 (E_RNA) where: Base-Base interactions energy: -721.417 where: short stacking energy: -288.304 Base-Backbone interact. energy: -0.755 local terms energy: -284.082208 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -57.329 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -82.747 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1003.131260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.131260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.483229 (E_RNA) where: Base-Base interactions energy: -699.129 where: short stacking energy: -285.689 Base-Backbone interact. energy: -0.979 local terms energy: -303.374584 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -60.299 flat angles C4'-P-C4' energy: -60.506 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -91.414 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -974.466837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.466837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.036821 (E_RNA) where: Base-Base interactions energy: -711.122 where: short stacking energy: -273.181 Base-Backbone interact. energy: -0.945 local terms energy: -263.970348 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -61.919 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -83.269 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -957.553110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.553110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.932742 (E_RNA) where: Base-Base interactions energy: -680.866 where: short stacking energy: -275.712 Base-Backbone interact. energy: -0.043 local terms energy: -278.024167 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -80.217 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -950.630415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.630415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.779351 (E_RNA) where: Base-Base interactions energy: -673.040 where: short stacking energy: -273.254 Base-Backbone interact. energy: -2.058 local terms energy: -275.681688 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -88.296 Dist. restrs. and SS energy: 0.149 (S_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: 481 Temperature: 1.300000 Total energy: -841.015358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.015358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.873811 (E_RNA) where: Base-Base interactions energy: -618.456 where: short stacking energy: -229.253 Base-Backbone interact. energy: 4.213 local terms energy: -227.629987 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -66.743 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -732.454950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.454950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.858017 (E_RNA) where: Base-Base interactions energy: -527.458 where: short stacking energy: -199.575 Base-Backbone interact. energy: -0.753 local terms energy: -205.647424 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1081.341617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.341617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.758010 (E_RNA) where: Base-Base interactions energy: -754.757 where: short stacking energy: -297.083 Base-Backbone interact. energy: -1.512 local terms energy: -325.488992 where: bonds (distance) C4'-P energy: -57.373 bonds (distance) P-C4' energy: -63.920 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -44.024 tors. eta vs tors. theta energy: -97.011 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1069.867201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.867201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.056360 (E_RNA) where: Base-Base interactions energy: -751.245 where: short stacking energy: -319.594 Base-Backbone interact. energy: 0.845 local terms energy: -319.656466 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -63.402 flat angles C4'-P-C4' energy: -61.664 flat angles P-C4'-P energy: -47.137 tors. eta vs tors. theta energy: -98.134 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1046.955509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.955509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.931779 (E_RNA) where: Base-Base interactions energy: -747.069 where: short stacking energy: -316.203 Base-Backbone interact. energy: 0.308 local terms energy: -301.171225 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -64.832 flat angles P-C4'-P energy: -50.646 tors. eta vs tors. theta energy: -88.748 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1027.789845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.789845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.882741 (E_RNA) where: Base-Base interactions energy: -715.522 where: short stacking energy: -311.896 Base-Backbone interact. energy: 0.581 local terms energy: -313.941887 where: bonds (distance) C4'-P energy: -56.138 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -42.762 tors. eta vs tors. theta energy: -93.801 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -987.209035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.209035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.417588 (E_RNA) where: Base-Base interactions energy: -693.677 where: short stacking energy: -292.279 Base-Backbone interact. energy: -1.141 local terms energy: -293.599410 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -59.377 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -83.861 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -935.620303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.620303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.558175 (E_RNA) where: Base-Base interactions energy: -650.333 where: short stacking energy: -267.739 Base-Backbone interact. energy: -1.402 local terms energy: -284.822393 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -60.278 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -83.184 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -948.002344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.002344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.399054 (E_RNA) where: Base-Base interactions energy: -671.240 where: short stacking energy: -265.052 Base-Backbone interact. energy: -0.388 local terms energy: -276.771387 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -76.842 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -939.928545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.928545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.489357 (E_RNA) where: Base-Base interactions energy: -674.465 where: short stacking energy: -280.247 Base-Backbone interact. energy: -0.115 local terms energy: -265.909238 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -92.052 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -848.437820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.437820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.079943 (E_RNA) where: Base-Base interactions energy: -609.902 where: short stacking energy: -244.177 Base-Backbone interact. energy: -0.716 local terms energy: -238.461361 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -55.336 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -70.192 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -731.375121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.375121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.168396 (E_RNA) where: Base-Base interactions energy: -510.516 where: short stacking energy: -194.932 Base-Backbone interact. energy: 2.987 local terms energy: -226.639649 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1092.753017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.753017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.086265 (E_RNA) where: Base-Base interactions energy: -773.470 where: short stacking energy: -321.790 Base-Backbone interact. energy: -0.452 local terms energy: -319.164282 where: bonds (distance) C4'-P energy: -58.981 bonds (distance) P-C4' energy: -64.280 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -95.228 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1060.847706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.847706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.512217 (E_RNA) where: Base-Base interactions energy: -737.678 where: short stacking energy: -314.191 Base-Backbone interact. energy: -1.260 local terms energy: -322.573944 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -69.364 flat angles P-C4'-P energy: -50.904 tors. eta vs tors. theta energy: -95.337 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1071.077701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.077701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.328369 (E_RNA) where: Base-Base interactions energy: -757.935 where: short stacking energy: -316.853 Base-Backbone interact. energy: -0.607 local terms energy: -312.786060 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -62.606 flat angles P-C4'-P energy: -45.123 tors. eta vs tors. theta energy: -95.584 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1016.000860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.000860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.221824 (E_RNA) where: Base-Base interactions energy: -723.623 where: short stacking energy: -292.402 Base-Backbone interact. energy: -1.909 local terms energy: -290.689494 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -49.019 tors. eta vs tors. theta energy: -90.250 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -992.696590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.696590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.081883 (E_RNA) where: Base-Base interactions energy: -730.594 where: short stacking energy: -291.497 Base-Backbone interact. energy: -0.583 local terms energy: -261.904541 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -59.342 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -87.033 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -945.883085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.883085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.644609 (E_RNA) where: Base-Base interactions energy: -678.935 where: short stacking energy: -270.731 Base-Backbone interact. energy: 3.237 local terms energy: -271.946196 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -81.137 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -965.210762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.210762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.255242 (E_RNA) where: Base-Base interactions energy: -678.751 where: short stacking energy: -287.179 Base-Backbone interact. energy: -0.215 local terms energy: -287.289364 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -46.226 tors. eta vs tors. theta energy: -88.839 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -896.060464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.060464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.470800 (E_RNA) where: Base-Base interactions energy: -649.813 where: short stacking energy: -259.733 Base-Backbone interact. energy: -0.854 local terms energy: -245.803119 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -76.730 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -906.428246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.428246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.678915 (E_RNA) where: Base-Base interactions energy: -671.566 where: short stacking energy: -272.775 Base-Backbone interact. energy: 2.304 local terms energy: -237.416855 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -43.559 tors. eta vs tors. theta energy: -70.398 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -722.873697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.873697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.858635 (E_RNA) where: Base-Base interactions energy: -518.867 where: short stacking energy: -206.649 Base-Backbone interact. energy: 0.498 local terms energy: -206.490143 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1097.537702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.537702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.484362 (E_RNA) where: Base-Base interactions energy: -775.772 where: short stacking energy: -315.091 Base-Backbone interact. energy: 0.184 local terms energy: -322.895770 where: bonds (distance) C4'-P energy: -59.243 bonds (distance) P-C4' energy: -63.455 flat angles C4'-P-C4' energy: -65.015 flat angles P-C4'-P energy: -42.900 tors. eta vs tors. theta energy: -92.284 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1085.304985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.304985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.780528 (E_RNA) where: Base-Base interactions energy: -743.839 where: short stacking energy: -323.798 Base-Backbone interact. energy: -0.497 local terms energy: -341.445269 where: bonds (distance) C4'-P energy: -61.493 bonds (distance) P-C4' energy: -57.444 flat angles C4'-P-C4' energy: -72.021 flat angles P-C4'-P energy: -49.969 tors. eta vs tors. theta energy: -100.518 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1039.316214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.316214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.236104 (E_RNA) where: Base-Base interactions energy: -741.692 where: short stacking energy: -316.050 Base-Backbone interact. energy: -0.619 local terms energy: -297.925181 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -57.685 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -99.226 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1022.494976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.494976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.970022 (E_RNA) where: Base-Base interactions energy: -714.533 where: short stacking energy: -312.115 Base-Backbone interact. energy: 0.817 local terms energy: -309.254127 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -64.074 flat angles P-C4'-P energy: -48.445 tors. eta vs tors. theta energy: -98.160 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -991.409960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.409960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.771755 (E_RNA) where: Base-Base interactions energy: -698.281 where: short stacking energy: -285.339 Base-Backbone interact. energy: -0.697 local terms energy: -292.793774 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -55.588 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -88.286 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -977.123177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.123177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.614082 (E_RNA) where: Base-Base interactions energy: -699.142 where: short stacking energy: -303.853 Base-Backbone interact. energy: 1.210 local terms energy: -281.681526 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -43.379 tors. eta vs tors. theta energy: -86.348 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -911.667240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.667240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.950797 (E_RNA) where: Base-Base interactions energy: -660.343 where: short stacking energy: -269.865 Base-Backbone interact. energy: -0.278 local terms energy: -251.329205 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -67.425 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -952.409690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.409690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.994676 (E_RNA) where: Base-Base interactions energy: -672.828 where: short stacking energy: -286.721 Base-Backbone interact. energy: -0.762 local terms energy: -279.404139 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -63.729 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -93.404 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -832.183551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.183551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.719325 (E_RNA) where: Base-Base interactions energy: -589.543 where: short stacking energy: -246.784 Base-Backbone interact. energy: -1.913 local terms energy: -241.263352 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -59.625 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -709.347374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.347374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.268398 (E_RNA) where: Base-Base interactions energy: -494.559 where: short stacking energy: -200.979 Base-Backbone interact. energy: 2.787 local terms energy: -218.496234 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1096.464553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.464553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.257836 (E_RNA) where: Base-Base interactions energy: -768.277 where: short stacking energy: -318.807 Base-Backbone interact. energy: -1.541 local terms energy: -327.440309 where: bonds (distance) C4'-P energy: -62.423 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -64.731 flat angles P-C4'-P energy: -52.046 tors. eta vs tors. theta energy: -95.489 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1060.908520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.908520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.234061 (E_RNA) where: Base-Base interactions energy: -760.958 where: short stacking energy: -316.225 Base-Backbone interact. energy: -0.676 local terms energy: -299.600079 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -63.097 flat angles P-C4'-P energy: -44.799 tors. eta vs tors. theta energy: -93.667 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1044.459407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.459407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.755697 (E_RNA) where: Base-Base interactions energy: -728.582 where: short stacking energy: -303.425 Base-Backbone interact. energy: -0.551 local terms energy: -315.622405 where: bonds (distance) C4'-P energy: -55.145 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -67.732 flat angles P-C4'-P energy: -45.223 tors. eta vs tors. theta energy: -94.779 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1025.466486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.466486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.731081 (E_RNA) where: Base-Base interactions energy: -722.964 where: short stacking energy: -287.117 Base-Backbone interact. energy: -1.025 local terms energy: -301.741215 where: bonds (distance) C4'-P energy: -59.363 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -92.276 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -989.070283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.070283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.464002 (E_RNA) where: Base-Base interactions energy: -696.179 where: short stacking energy: -305.201 Base-Backbone interact. energy: -0.278 local terms energy: -293.006583 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -61.745 flat angles P-C4'-P energy: -42.734 tors. eta vs tors. theta energy: -90.893 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -920.390338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.390338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.164550 (E_RNA) where: Base-Base interactions energy: -648.933 where: short stacking energy: -265.478 Base-Backbone interact. energy: -0.965 local terms energy: -271.267413 where: bonds (distance) C4'-P energy: -51.023 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -77.142 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -928.637174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.637174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.233332 (E_RNA) where: Base-Base interactions energy: -678.090 where: short stacking energy: -253.955 Base-Backbone interact. energy: -1.814 local terms energy: -249.328839 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -56.674 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -78.430 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -901.707855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.707855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.314194 (E_RNA) where: Base-Base interactions energy: -647.649 where: short stacking energy: -266.670 Base-Backbone interact. energy: -0.167 local terms energy: -254.498261 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -72.024 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -830.770181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.770181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.188661 (E_RNA) where: Base-Base interactions energy: -592.488 where: short stacking energy: -246.409 Base-Backbone interact. energy: -0.597 local terms energy: -239.103930 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -61.732 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -724.004190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.004190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.120299 (E_RNA) where: Base-Base interactions energy: -487.264 where: short stacking energy: -203.827 Base-Backbone interact. energy: -1.260 local terms energy: -236.596820 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1093.305915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.305915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.575913 (E_RNA) where: Base-Base interactions energy: -772.220 where: short stacking energy: -321.457 Base-Backbone interact. energy: -0.098 local terms energy: -323.257866 where: bonds (distance) C4'-P energy: -65.275 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -64.983 flat angles P-C4'-P energy: -46.199 tors. eta vs tors. theta energy: -95.884 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1077.667290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.667290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.073083 (E_RNA) where: Base-Base interactions energy: -757.999 where: short stacking energy: -316.144 Base-Backbone interact. energy: 1.741 local terms energy: -321.815107 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -61.557 flat angles C4'-P-C4' energy: -67.334 flat angles P-C4'-P energy: -47.269 tors. eta vs tors. theta energy: -95.034 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1061.007267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.007267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.297512 (E_RNA) where: Base-Base interactions energy: -746.197 where: short stacking energy: -302.330 Base-Backbone interact. energy: -0.876 local terms energy: -314.225122 where: bonds (distance) C4'-P energy: -58.779 bonds (distance) P-C4' energy: -57.064 flat angles C4'-P-C4' energy: -65.677 flat angles P-C4'-P energy: -44.104 tors. eta vs tors. theta energy: -88.601 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1010.170795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.170795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.690294 (E_RNA) where: Base-Base interactions energy: -713.410 where: short stacking energy: -295.533 Base-Backbone interact. energy: -0.660 local terms energy: -296.620293 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -62.885 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -87.247 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -984.951333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.951333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.707908 (E_RNA) where: Base-Base interactions energy: -688.833 where: short stacking energy: -283.570 Base-Backbone interact. energy: -0.151 local terms energy: -296.724007 where: bonds (distance) C4'-P energy: -52.841 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -65.238 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -88.876 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -933.498960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.498960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.832049 (E_RNA) where: Base-Base interactions energy: -675.685 where: short stacking energy: -265.370 Base-Backbone interact. energy: 2.766 local terms energy: -260.912697 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -71.109 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -956.285913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.285913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.230454 (E_RNA) where: Base-Base interactions energy: -670.396 where: short stacking energy: -271.595 Base-Backbone interact. energy: -0.363 local terms energy: -286.471595 where: bonds (distance) C4'-P energy: -56.603 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -83.105 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -913.766992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.766992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.118426 (E_RNA) where: Base-Base interactions energy: -667.608 where: short stacking energy: -280.482 Base-Backbone interact. energy: 2.519 local terms energy: -250.029396 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -72.268 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -773.827519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.827519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.645433 (E_RNA) where: Base-Base interactions energy: -589.648 where: short stacking energy: -233.517 Base-Backbone interact. energy: -0.123 local terms energy: -184.874235 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -55.865 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -809.235995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.235995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.902398 (E_RNA) where: Base-Base interactions energy: -561.612 where: short stacking energy: -223.390 Base-Backbone interact. energy: -1.169 local terms energy: -247.121944 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -58.642 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -57.799 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1096.998163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.998163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.806813 (E_RNA) where: Base-Base interactions energy: -779.711 where: short stacking energy: -323.505 Base-Backbone interact. energy: -1.096 local terms energy: -317.000215 where: bonds (distance) C4'-P energy: -59.951 bonds (distance) P-C4' energy: -54.829 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -44.429 tors. eta vs tors. theta energy: -97.870 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1072.728795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.728795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.577908 (E_RNA) where: Base-Base interactions energy: -741.768 where: short stacking energy: -321.823 Base-Backbone interact. energy: -1.386 local terms energy: -330.423430 where: bonds (distance) C4'-P energy: -64.975 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -65.671 flat angles P-C4'-P energy: -46.281 tors. eta vs tors. theta energy: -97.999 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1038.435602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.435602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.986679 (E_RNA) where: Base-Base interactions energy: -718.166 where: short stacking energy: -301.324 Base-Backbone interact. energy: -0.540 local terms energy: -320.279988 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -56.512 flat angles C4'-P-C4' energy: -64.584 flat angles P-C4'-P energy: -52.060 tors. eta vs tors. theta energy: -92.925 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1010.647101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.647101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.102268 (E_RNA) where: Base-Base interactions energy: -714.161 where: short stacking energy: -294.824 Base-Backbone interact. energy: -0.705 local terms energy: -296.236765 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -61.138 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -89.678 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1001.817521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.817521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.360746 (E_RNA) where: Base-Base interactions energy: -713.863 where: short stacking energy: -284.418 Base-Backbone interact. energy: -0.109 local terms energy: -289.388891 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -62.964 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -89.662 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -959.591421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.591421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.257361 (E_RNA) where: Base-Base interactions energy: -662.983 where: short stacking energy: -280.824 Base-Backbone interact. energy: -1.325 local terms energy: -295.949595 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -62.046 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -87.032 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -903.743878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.743878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.141312 (E_RNA) where: Base-Base interactions energy: -622.787 where: short stacking energy: -256.200 Base-Backbone interact. energy: 1.404 local terms energy: -282.758193 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -59.534 flat angles C4'-P-C4' energy: -61.661 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -66.920 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -883.151652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.151652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.022004 (E_RNA) where: Base-Base interactions energy: -623.326 where: short stacking energy: -255.555 Base-Backbone interact. energy: 6.008 local terms energy: -266.704282 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -54.128 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -77.749 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -790.706348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.706348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.215831 (E_RNA) where: Base-Base interactions energy: -573.811 where: short stacking energy: -217.692 Base-Backbone interact. energy: -1.256 local terms energy: -216.148883 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -54.537 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -783.751586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.751586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.647488 (E_RNA) where: Base-Base interactions energy: -541.714 where: short stacking energy: -224.508 Base-Backbone interact. energy: 1.519 local terms energy: -244.452507 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -56.331 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/CircRNA-6bcd01b9_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE